1-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

1-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

CAS: 893725-12-7

Formula: C10H12ClNO2

SMILES: NCC1=CC2=C(OCCCO2)C(Cl)=C1

IUPAC: 1-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

InChI: InChI=1S/C10H12ClNO2/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5H,1-3,6,12H2

Composition: C (56.22%), H (5.66%), Cl (16.59%), N (6.56%), O (14.98%)

Molar Mass: 213.66

Atom Count: 26

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	213.0556563
Formal Charge	0
FSP3	0.4
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	KEKKRAXNERZNDG-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	55.16
Topological Polar Surface Area	44.48
Polarizability	21.75
Ring Count	2
Rotatable Bond Count	1

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