3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine

C23H31NS — CID 20573025

IUPAC3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine
SMILESCN(C)CCC(c1ccccc1)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C23H31NS/c1-24(2)18-17-23(19-9-5-3-6-10-19)20-13-15-22(16-14-20)25-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,23H,4,7-8,11-12,17-18H2,1-2H3
InChIKeyKJPVLWYCBXFHLQ-UHFFFAOYSA-N
MW353.58 g/mol
LogP6.20
Rot. Bonds7

About 3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine

3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine (PubChem CID 20573025) has the molecular formula C23H31NS and a molecular weight of 353.58 g/mol. Its IUPAC name is 3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine
PubChem CID20573025
Molecular FormulaC23H31NS
Molecular Weight353.58 g/mol
Exact Mass353.22
IUPAC Name3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine
SMILESCN(C)CCC(c1ccccc1)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C23H31NS/c1-24(2)18-17-23(19-9-5-3-6-10-19)20-13-15-22(16-14-20)25-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,23H,4,7-8,11-12,17-18H2,1-2H3
InChIKeyKJPVLWYCBXFHLQ-UHFFFAOYSA-N
XLogP6.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine?
The IUPAC name of 3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine (CID 20573025) is 3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine is CN(C)CCC(c1ccccc1)c1ccc(SC2CCCCC2)cc1.
What is the InChIKey of 3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine?
The InChIKey is KJPVLWYCBXFHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NS/c1-24(2)18-17-23(19-9-5-3-6-10-19)20-13-15-22(16-14-20)25-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,23H,4,7-8,11-12,17-18H2,1-2H3.
What are the key properties of 3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine?
3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine has a molecular weight of 353.58 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine is sourced from PubChem (CID 20573025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).