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

C24H32ClN3 — CID 59828919

IUPAC7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(CNC3CCCCC3)cc1)CCNCC2
InChIInChI=1S/C24H32ClN3/c25-23-11-10-20-12-14-26-15-13-22(20)24(23)28-17-19-8-6-18(7-9-19)16-27-21-4-2-1-3-5-21/h6-11,21,26-28H,1-5,12-17H2
InChIKeySQLQKGHGLSOFTP-UHFFFAOYSA-N
MW397.99 g/mol
LogP5.06
Rot. Bonds6

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

7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 59828919) has the molecular formula C24H32ClN3 and a molecular weight of 397.99 g/mol. Its IUPAC name is 7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID59828919
Molecular FormulaC24H32ClN3
Molecular Weight397.99 g/mol
Exact Mass397.23
IUPAC Name7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(CNC3CCCCC3)cc1)CCNCC2
InChIInChI=1S/C24H32ClN3/c25-23-11-10-20-12-14-26-15-13-22(20)24(23)28-17-19-8-6-18(7-9-19)16-27-21-4-2-1-3-5-21/h6-11,21,26-28H,1-5,12-17H2
InChIKeySQLQKGHGLSOFTP-UHFFFAOYSA-N
XLogP5.06
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 59828919) is 7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc(CNC3CCCCC3)cc1)CCNCC2.
What is the InChIKey of 7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is SQLQKGHGLSOFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3/c25-23-11-10-20-12-14-26-15-13-22(20)24(23)28-17-19-8-6-18(7-9-19)16-27-21-4-2-1-3-5-21/h6-11,21,26-28H,1-5,12-17H2.
What are the key properties of 7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 397.99 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 59828919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).