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

C27H39ClN2S — CID 143097541

IUPACN-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane
SMILESCC.Cc1ccc2c(c1NCc1ccc(SCC3CCCCC3)c(Cl)c1)CCNCC2
InChIInChI=1S/C25H33ClN2S.C2H6/c1-18-7-9-21-11-13-27-14-12-22(21)25(18)28-16-20-8-10-24(23(26)15-20)29-17-19-5-3-2-4-6-19;1-2/h7-10,15,19,27-28H,2-6,11-14,16-17H2,1H3;1-2H3
InChIKeyZCAXLXOFEJJGKS-UHFFFAOYSA-N
MW459.14 g/mol
LogP7.65
Rot. Bonds6

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

N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane (PubChem CID 143097541) has the molecular formula C27H39ClN2S and a molecular weight of 459.14 g/mol. Its IUPAC name is N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane.

Molecular Properties

Compound NameN-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane
PubChem CID143097541
Molecular FormulaC27H39ClN2S
Molecular Weight459.14 g/mol
Exact Mass458.25
IUPAC NameN-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane
SMILESCC.Cc1ccc2c(c1NCc1ccc(SCC3CCCCC3)c(Cl)c1)CCNCC2
InChIInChI=1S/C25H33ClN2S.C2H6/c1-18-7-9-21-11-13-27-14-12-22(21)25(18)28-16-20-8-10-24(23(26)15-20)29-17-19-5-3-2-4-6-19;1-2/h7-10,15,19,27-28H,2-6,11-14,16-17H2,1H3;1-2H3
InChIKeyZCAXLXOFEJJGKS-UHFFFAOYSA-N
XLogP7.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.14
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone
CID 159894553
2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide
CID 143097706
N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160113
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495555
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclopentylbenzamide
CID 66706487
1-[4-(cyclopentylmethylsulfanyl)-3-methylphenyl]-N-methylmethanamine
CID 55240605
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
CID 66706882
7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495658
7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495470
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide
CID 66707508
N-[(3-chloro-4-methylphenyl)methyl]-1-cyclohexylmethanamine
CID 106816234
7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 159192303

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane?
The IUPAC name of N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane (CID 143097541) is N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane.
What is the SMILES notation for N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane?
The canonical SMILES for N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane is CC.Cc1ccc2c(c1NCc1ccc(SCC3CCCCC3)c(Cl)c1)CCNCC2.
What is the InChIKey of N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane?
The InChIKey is ZCAXLXOFEJJGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2S.C2H6/c1-18-7-9-21-11-13-27-14-12-22(21)25(18)28-16-20-8-10-24(23(26)15-20)29-17-19-5-3-2-4-6-19;1-2/h7-10,15,19,27-28H,2-6,11-14,16-17H2,1H3;1-2H3.
What are the key properties of N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane?
N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane has a molecular weight of 459.14 g/mol, XLogP of 7.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane is sourced from PubChem (CID 143097541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).