N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine

C16H25NOS — CID 62583747

IUPACN-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
SMILESCOc1ccc(SCCNC2CCC(C)CC2)cc1
InChIInChI=1S/C16H25NOS/c1-13-3-5-14(6-4-13)17-11-12-19-16-9-7-15(18-2)8-10-16/h7-10,13-14,17H,3-6,11-12H2,1-2H3
InChIKeyQTWJQMUISYUJKC-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.96
Rot. Bonds6

About N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine

N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine (PubChem CID 62583747) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
PubChem CID62583747
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
SMILESCOc1ccc(SCCNC2CCC(C)CC2)cc1
InChIInChI=1S/C16H25NOS/c1-13-3-5-14(6-4-13)17-11-12-19-16-9-7-15(18-2)8-10-16/h7-10,13-14,17H,3-6,11-12H2,1-2H3
InChIKeyQTWJQMUISYUJKC-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-Phenoxy-propyl)-(2-p-tolylsulfanyl-ethyl)-amine
CID 10542345
(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]pentyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055308
1-[4-[3-(4-Methoxyphenyl)sulfanylpropylamino]butyl]cyclopropan-1-ol
CID 172449816
N-Benzyl-2-(4-methoxybenzene-1-sulfonyl)ethan-1-amine--hydrogen chloride (1/1)
CID 49339
Phenethylamine, N-(2-(4-methoxyphenylsulfonyl)ethyl)-, hydrochloride
CID 3050837
Benzeneethanamine, 2-((4-methoxyphenyl)thio)-alpha-methyl-, hydrochloride
CID 3075824
Benzeneethanamine, 2-((4-methoxyphenyl)thio)-N,alpha-dimethyl-, hydrochloride
CID 3075830
4-(4-Methoxybenzenesulfonyl)piperidine
CID 13607995
p-Methoxyphenyl 4-piperidinobutyl sulfide
CID 12224914
S-(4-Methoxyphenyl) cyclohexylcarbamothioate
CID 22765027
N-{2-[(4-methoxyphenyl)sulfanyl]benzyl}-N-methylamine
CID 667612
[2-(2-fluorophenyl)ethyl]{(3S,4R)-4-[(4-methoxyphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}amine
CID 20897938

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine (CID 62583747) is N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine is COc1ccc(SCCNC2CCC(C)CC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine?
The InChIKey is QTWJQMUISYUJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-13-3-5-14(6-4-13)17-11-12-19-16-9-7-15(18-2)8-10-16/h7-10,13-14,17H,3-6,11-12H2,1-2H3.
What are the key properties of N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine?
N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 62583747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).