3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine

C17H27NS — CID 64722014

IUPAC3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine
SMILESCCCNC1CCCC(SCc2cccc(C)c2)C1
InChIInChI=1S/C17H27NS/c1-3-10-18-16-8-5-9-17(12-16)19-13-15-7-4-6-14(2)11-15/h4,6-7,11,16-18H,3,5,8-10,12-13H2,1-2H3
InChIKeyLAAYVSFCGOAIOG-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.54
Rot. Bonds6

About 3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine

3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine (PubChem CID 64722014) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine
PubChem CID64722014
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine
SMILESCCCNC1CCCC(SCc2cccc(C)c2)C1
InChIInChI=1S/C17H27NS/c1-3-10-18-16-8-5-9-17(12-16)19-13-15-7-4-6-14(2)11-15/h4,6-7,11,16-18H,3,5,8-10,12-13H2,1-2H3
InChIKeyLAAYVSFCGOAIOG-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]cyclopentanamine
CID 55112789
3-(3,4-dimethylphenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64718224
N-[3-(3-methylphenyl)propyl]cyclobutanamine
CID 22492849
3-[(3-methylphenyl)methylsulfanyl]piperidine
CID 62766415
3-(5-methylpyrimidin-2-yl)sulfanyl-N-propylcyclohexan-1-amine
CID 64722413
3-naphthalen-2-ylsulfanyl-N-propylcyclohexan-1-amine
CID 64718245
N-propyl-3-pyrimidin-2-ylsulfanylcyclohexan-1-amine
CID 64718239
3-methyl-N-[2-(3-methylphenyl)ethyl]cyclopentan-1-amine
CID 64500281
3-(3-cyclobutylphenyl)-N-propylcyclohexan-1-amine
CID 114606245
N-[2-(3-methylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 63476591
3-(2,5-dimethylphenyl)sulfanyl-N-propylcyclopentan-1-amine
CID 64724498
3-cyclohexylsulfanyl-N-propylcyclohexan-1-amine
CID 64716109

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine (CID 64722014) is 3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine is CCCNC1CCCC(SCc2cccc(C)c2)C1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine?
The InChIKey is LAAYVSFCGOAIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-3-10-18-16-8-5-9-17(12-16)19-13-15-7-4-6-14(2)11-15/h4,6-7,11,16-18H,3,5,8-10,12-13H2,1-2H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine?
3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine has a molecular weight of 277.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanyl]-N-propylcyclohexan-1-amine is sourced from PubChem (CID 64722014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).