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

C24H24ClN3 — CID 143097640

IUPACN-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILES[H]/N=C(\c1ccccc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C24H24ClN3/c25-22-11-10-18-12-14-27-15-13-21(18)24(22)28-16-17-6-8-20(9-7-17)23(26)19-4-2-1-3-5-19/h1-11,26-28H,12-16H2/b26-23+
InChIKeyJFWPWLGPQASTGQ-WNAAXNPUSA-N
MW389.93 g/mol
LogP5.06
Rot. Bonds5

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

N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 143097640) has the molecular formula C24H24ClN3 and a molecular weight of 389.93 g/mol. Its IUPAC name is N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound NameN-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID143097640
Molecular FormulaC24H24ClN3
Molecular Weight389.93 g/mol
Exact Mass389.17
IUPAC NameN-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILES[H]/N=C(\c1ccccc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C24H24ClN3/c25-22-11-10-18-12-14-27-15-13-21(18)24(22)28-16-17-6-8-20(9-7-17)23(26)19-4-2-1-3-5-19/h1-11,26-28H,12-16H2/b26-23+
InChIKeyJFWPWLGPQASTGQ-WNAAXNPUSA-N
XLogP5.06
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 143097640) is N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is [H]/N=C(\c1ccccc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is JFWPWLGPQASTGQ-WNAAXNPUSA-N. The full InChI is InChI=1S/C24H24ClN3/c25-22-11-10-18-12-14-27-15-13-21(18)24(22)28-16-17-6-8-20(9-7-17)23(26)19-4-2-1-3-5-19/h1-11,26-28H,12-16H2/b26-23+.
What are the key properties of N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 389.93 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenecarboximidoyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 143097640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).