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

C25H31ClN2 — CID 58495567

IUPAC7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(/C=C\C3CCCCC3)cc1)CCNCC2
InChIInChI=1S/C25H31ClN2/c26-24-13-12-22-14-16-27-17-15-23(22)25(24)28-18-21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19/h6-13,19,27-28H,1-5,14-18H2/b7-6-
InChIKeySFHDKHLFLYJKHS-SREVYHEPSA-N
MW394.99 g/mol
LogP6.23
Rot. Bonds5

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

7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 58495567) has the molecular formula C25H31ClN2 and a molecular weight of 394.99 g/mol. Its IUPAC name is 7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID58495567
Molecular FormulaC25H31ClN2
Molecular Weight394.99 g/mol
Exact Mass394.22
IUPAC Name7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(/C=C\C3CCCCC3)cc1)CCNCC2
InChIInChI=1S/C25H31ClN2/c26-24-13-12-22-14-16-27-17-15-23(22)25(24)28-18-21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19/h6-13,19,27-28H,1-5,14-18H2/b7-6-
InChIKeySFHDKHLFLYJKHS-SREVYHEPSA-N
XLogP6.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.99
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 58495567) is 7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc(/C=C\C3CCCCC3)cc1)CCNCC2.
What is the InChIKey of 7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is SFHDKHLFLYJKHS-SREVYHEPSA-N. The full InChI is InChI=1S/C25H31ClN2/c26-24-13-12-22-14-16-27-17-15-23(22)25(24)28-18-21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19/h6-13,19,27-28H,1-5,14-18H2/b7-6-.
What are the key properties of 7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 394.99 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[4-[(Z)-2-cyclohexylethenyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 58495567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).