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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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).