N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine

C17H29NS — CID 81030279

IUPACN-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)(C)CC1c1csc(C)c1
InChIInChI=1S/C17H29NS/c1-5-8-18-11-14-6-7-17(3,4)10-16(14)15-9-13(2)19-12-15/h9,12,14,16,18H,5-8,10-11H2,1-4H3
InChIKeyHPAVAEZHBMIWPG-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.97
Rot. Bonds5

About N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine

N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine (PubChem CID 81030279) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine
PubChem CID81030279
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC NameN-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)(C)CC1c1csc(C)c1
InChIInChI=1S/C17H29NS/c1-5-8-18-11-14-6-7-17(3,4)10-16(14)15-9-13(2)19-12-15/h9,12,14,16,18H,5-8,10-11H2,1-4H3
InChIKeyHPAVAEZHBMIWPG-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 107561181
N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81030568
N-[[2-(5-methylthiophen-3-yl)cyclobutyl]methyl]ethanamine
CID 81018114
N-[[4,4-dimethyl-2-(1-propylpyrazol-4-yl)cyclohexyl]methyl]propan-1-amine
CID 81023100
N-[[2-(3,5-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 81030132
N-[[4,4-dimethyl-2-(1-methylimidazol-2-yl)cyclohexyl]methyl]propan-1-amine
CID 81030137
N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 81030415
N-methyl-1-[2-(5-methylthiophen-3-yl)cyclohexyl]methanamine
CID 81028667
N-[[2-(4-ethoxyphenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 81022966
N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81022700
N-[[2-(cyclopentylmethyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81030643
2-methyl-N-[[2-(5-methylthiophen-3-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 81026188

Frequently Asked Questions

What is the IUPAC name of N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine (CID 81030279) is N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)(C)CC1c1csc(C)c1.
What is the InChIKey of N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine?
The InChIKey is HPAVAEZHBMIWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-5-8-18-11-14-6-7-17(3,4)10-16(14)15-9-13(2)19-12-15/h9,12,14,16,18H,5-8,10-11H2,1-4H3.
What are the key properties of N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine?
N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81030279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).