N-(2H-1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline

N-(2H-1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline

CAS: 329058-81-3

Formula: C15H14BrNO2

SMILES: CC1=C(Br)C=CC(NCC2=CC3=C(OCO3)C=C2)=C1

IUPAC: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-bromo-3-methylaniline

InChI: InChI=1S/C15H14BrNO2/c1-10-6-12(3-4-13(10)16)17-8-11-2-5-14-15(7-11)19-9-18-14/h2-7,17H,8-9H2,1H3

Composition: C (56.27%), H (4.41%), Br (24.96%), N (4.37%), O (9.99%)

Molar Mass: 320.186

Atom Count: 33

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	319.020792
Formal Charge	0
FSP3	0.2
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	JMCQMZXBTAQHAD-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	79.3
Topological Polar Surface Area	30.49
Polarizability	29.88
Ring Count	3
Rotatable Bond Count	3

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