N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine

C16H33NS — CID 113474781

IUPACN-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1CCCSCC
InChIInChI=1S/C16H33NS/c1-4-10-17-13-16-9-8-14(3)12-15(16)7-6-11-18-5-2/h14-17H,4-13H2,1-3H3
InChIKeyBMGOSOOJIZHUQH-UHFFFAOYSA-N
MW271.51 g/mol
LogP4.57
Rot. Bonds9

About N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine

N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine (PubChem CID 113474781) has the molecular formula C16H33NS and a molecular weight of 271.51 g/mol. Its IUPAC name is N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine
PubChem CID113474781
Molecular FormulaC16H33NS
Molecular Weight271.51 g/mol
Exact Mass271.23
IUPAC NameN-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1CCCSCC
InChIInChI=1S/C16H33NS/c1-4-10-17-13-16-9-8-14(3)12-15(16)7-6-11-18-5-2/h14-17H,4-13H2,1-3H3
InChIKeyBMGOSOOJIZHUQH-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.51
LogP ≤ 54.57
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-methoxypropyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81031362
N-[[4-methyl-2-(4-methylpentyl)cyclohexyl]methyl]propan-1-amine
CID 83163463
N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-1-amine
CID 81033298
N-[[4-methyl-2-(3-methylsulfanylpropyl)cyclohexyl]methyl]cyclopropanamine
CID 113474785
N-[(2-butylcyclohexyl)methyl]propan-1-amine
CID 81028150
N-[[(1R,2S)-2-methylcyclopropyl]methyl]propan-1-amine
CID 93261342
N-methyl-1-(4-methyl-2-nonylcyclohexyl)methanamine
CID 81025245
N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 113474801
2-ethylsulfanyl-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 104668516
N-[[2-(3-ethoxypropyl)-4-propylcyclohexyl]methyl]propan-1-amine
CID 81029753
N-[(2-nonylcyclohexyl)methyl]propan-1-amine
CID 81028144
N-[(2-decylcyclopentyl)methyl]propan-1-amine
CID 81035001

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine (CID 113474781) is N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)CC1CCCSCC.
What is the InChIKey of N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The InChIKey is BMGOSOOJIZHUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NS/c1-4-10-17-13-16-9-8-14(3)12-15(16)7-6-11-18-5-2/h14-17H,4-13H2,1-3H3.
What are the key properties of N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine?
N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine has a molecular weight of 271.51 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethylsulfanylpropyl)-4-methylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 113474781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).