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

C26H35ClN2S — CID 58495470

IUPAC7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC1(C)CCCC(SCc2ccc(CNc3c(Cl)ccc4c3CCNCC4)cc2)C1
InChIInChI=1S/C26H35ClN2S/c1-26(2)13-3-4-22(16-26)30-18-20-7-5-19(6-8-20)17-29-25-23-12-15-28-14-11-21(23)9-10-24(25)27/h5-10,22,28-29H,3-4,11-18H2,1-2H3
InChIKeyFJMCVQPFMWBJGP-UHFFFAOYSA-N
MW443.10 g/mol
LogP6.84
Rot. Bonds6

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

7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 58495470) has the molecular formula C26H35ClN2S and a molecular weight of 443.10 g/mol. Its IUPAC name is 7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID58495470
Molecular FormulaC26H35ClN2S
Molecular Weight443.10 g/mol
Exact Mass442.22
IUPAC Name7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC1(C)CCCC(SCc2ccc(CNc3c(Cl)ccc4c3CCNCC4)cc2)C1
InChIInChI=1S/C26H35ClN2S/c1-26(2)13-3-4-22(16-26)30-18-20-7-5-19(6-8-20)17-29-25-23-12-15-28-14-11-21(23)9-10-24(25)27/h5-10,22,28-29H,3-4,11-18H2,1-2H3
InChIKeyFJMCVQPFMWBJGP-UHFFFAOYSA-N
XLogP6.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.10
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 58495470) is 7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CC1(C)CCCC(SCc2ccc(CNc3c(Cl)ccc4c3CCNCC4)cc2)C1.
What is the InChIKey of 7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is FJMCVQPFMWBJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2S/c1-26(2)13-3-4-22(16-26)30-18-20-7-5-19(6-8-20)17-29-25-23-12-15-28-14-11-21(23)9-10-24(25)27/h5-10,22,28-29H,3-4,11-18H2,1-2H3.
What are the key properties of 7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 443.10 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 58495470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).