N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C24H32ClN3 — CID 58495555

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(CN3CCCCCC3)cc1)CCNCC2
InChIInChI=1S/C24H32ClN3/c25-23-10-9-21-11-13-26-14-12-22(21)24(23)27-17-19-5-7-20(8-6-19)18-28-15-3-1-2-4-16-28/h5-10,26-27H,1-4,11-18H2
InChIKeyNLDFKHVKXYQXNP-UHFFFAOYSA-N
MW397.99 g/mol
LogP5.02
Rot. Bonds5

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 58495555) has the molecular formula C24H32ClN3 and a molecular weight of 397.99 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID58495555
Molecular FormulaC24H32ClN3
Molecular Weight397.99 g/mol
Exact Mass397.23
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(CN3CCCCCC3)cc1)CCNCC2
InChIInChI=1S/C24H32ClN3/c25-23-10-9-21-11-13-26-14-12-22(21)24(23)27-17-19-5-7-20(8-6-19)18-28-15-3-1-2-4-16-28/h5-10,26-27H,1-4,11-18H2
InChIKeyNLDFKHVKXYQXNP-UHFFFAOYSA-N
XLogP5.02
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine with MolForge

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Related Compounds

butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67463495
7-chloro-N-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495632
1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86624169
7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 73229968
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclopentylbenzamide
CID 66706487
7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 87379202
7-chloro-N-[[4-[[(1R,2R)-2-methylcyclopropyl]methylamino]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495513
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
CID 66706882
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one
CID 66706432
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 70968173
7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495658

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 58495555) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc(CN3CCCCCC3)cc1)CCNCC2.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is NLDFKHVKXYQXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3/c25-23-10-9-21-11-13-26-14-12-22(21)24(23)27-17-19-5-7-20(8-6-19)18-28-15-3-1-2-4-16-28/h5-10,26-27H,1-4,11-18H2.
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 397.99 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 58495555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).