N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C19H21ClN2 — CID 54404722

IUPACN-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESClc1cccc(C(NC2=NCCCCC2)c2ccccc2)c1
InChIInChI=1S/C19H21ClN2/c20-17-11-7-10-16(14-17)19(15-8-3-1-4-9-15)22-18-12-5-2-6-13-21-18/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,21,22)
InChIKeyVPWRBUKFPAPEMZ-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.99
Rot. Bonds3

About N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 54404722) has the molecular formula C19H21ClN2 and a molecular weight of 312.84 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID54404722
Molecular FormulaC19H21ClN2
Molecular Weight312.84 g/mol
Exact Mass312.14
IUPAC NameN-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESClc1cccc(C(NC2=NCCCCC2)c2ccccc2)c1
InChIInChI=1S/C19H21ClN2/c20-17-11-7-10-16(14-17)19(15-8-3-1-4-9-15)22-18-12-5-2-6-13-21-18/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,21,22)
InChIKeyVPWRBUKFPAPEMZ-UHFFFAOYSA-N
XLogP4.99
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethanol
CID 79504547
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81352766
N-[(1S)-1-(3-methylphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81361412
[(3-chlorophenyl)-(cyclohepten-1-yl)methyl]hydrazine
CID 106648562
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
CID 21203676
N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 81361336
N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
CID 53352250
3-amino-N-[(3-chlorophenyl)-phenylmethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119736446
2-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975283
methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate
CID 79508799
N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19771585
6-benzhydryl-2,3,4,5-tetrahydropyridine
CID 54250072

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 54404722) is N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is Clc1cccc(C(NC2=NCCCCC2)c2ccccc2)c1.
What is the InChIKey of N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is VPWRBUKFPAPEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2/c20-17-11-7-10-16(14-17)19(15-8-3-1-4-9-15)22-18-12-5-2-6-13-21-18/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,21,22).
What are the key properties of N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 312.84 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-phenylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 54404722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).