N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine

C19H31NS — CID 104988770

IUPACN-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(SC)cc1)C1CC(C)CC(C)C1
InChIInChI=1S/C19H31NS/c1-5-10-20-19(16-6-8-18(21-4)9-7-16)17-12-14(2)11-15(3)13-17/h6-9,14-15,17,19-20H,5,10-13H2,1-4H3
InChIKeyANCLFCYNKBZBNM-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.52
Rot. Bonds6

About N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine

N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 104988770) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
PubChem CID104988770
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC NameN-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(SC)cc1)C1CC(C)CC(C)C1
InChIInChI=1S/C19H31NS/c1-5-10-20-19(16-6-8-18(21-4)9-7-16)17-12-14(2)11-15(3)13-17/h6-9,14-15,17,19-20H,5,10-13H2,1-4H3
InChIKeyANCLFCYNKBZBNM-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(4-fluorophenyl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 65412981
N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
CID 104989016
N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107137025
N-[(3,5-dimethylcyclohexyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 65200078
N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
CID 104989068
N-[(3,4-difluorophenyl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 65414607
N-[(3,5-dimethylcyclohexyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 104988970
N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine
CID 105027812
N-[(4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 63415910
2-methyl-1-(4-methylsulfanylphenyl)-N-propylbutan-1-amine
CID 105017368
N-[(3,5-dimethylcyclohexyl)-pyridin-4-ylmethyl]ethanamine
CID 64728497
N-[(3,4-difluorophenyl)-(3-methylcyclohexyl)methyl]propan-1-amine
CID 63415343

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine (CID 104988770) is N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(SC)cc1)C1CC(C)CC(C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is ANCLFCYNKBZBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS/c1-5-10-20-19(16-6-8-18(21-4)9-7-16)17-12-14(2)11-15(3)13-17/h6-9,14-15,17,19-20H,5,10-13H2,1-4H3.
What are the key properties of N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine?
N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 305.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 104988770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).