N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine

C17H27NS — CID 63462112

IUPACN-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NCC2CCC(C)CC2)cc1
InChIInChI=1S/C17H27NS/c1-13-4-6-15(7-5-13)12-18-14(2)16-8-10-17(19-3)11-9-16/h8-11,13-15,18H,4-7,12H2,1-3H3
InChIKeyLGIIYUUYQCBBRM-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.89
Rot. Bonds5

About N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine

N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine (PubChem CID 63462112) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine
PubChem CID63462112
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NCC2CCC(C)CC2)cc1
InChIInChI=1S/C17H27NS/c1-13-4-6-15(7-5-13)12-18-14(2)16-8-10-17(19-3)11-9-16/h8-11,13-15,18H,4-7,12H2,1-3H3
InChIKeyLGIIYUUYQCBBRM-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 55192396
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 103716991
1-(4-fluorophenyl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107411910
(1R)-1-(3-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81369388
5-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]-2-propan-2-ylcyclohexan-1-amine
CID 43433961
N-[(4-methylcyclohexyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 63242718
(1S)-1-(3-bromophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81382309
N-(cyclobutylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43298332
N-[1-(4-methylsulfanylphenyl)ethyl]cyclohexanamine
CID 43189980
2,3-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentan-1-amine
CID 64908890
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 61004141
N-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43215868

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine?
The IUPAC name of N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine (CID 63462112) is N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine?
The canonical SMILES for N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine is CSc1ccc(C(C)NCC2CCC(C)CC2)cc1.
What is the InChIKey of N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine?
The InChIKey is LGIIYUUYQCBBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-13-4-6-15(7-5-13)12-18-14(2)16-8-10-17(19-3)11-9-16/h8-11,13-15,18H,4-7,12H2,1-3H3.
What are the key properties of N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine?
N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine has a molecular weight of 277.48 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylcyclohexyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 63462112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).