2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine

C19H31NS — CID 64736765

IUPAC2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine
SMILESCNC1CC(C)CC(C)C1Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H31NS/c1-13-11-14(2)18(17(12-13)20-6)21-16-9-7-15(8-10-16)19(3,4)5/h7-10,13-14,17-18,20H,11-12H2,1-6H3
InChIKeyHEHCRVYJQMARSQ-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.10
Rot. Bonds3

About 2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine

2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine (PubChem CID 64736765) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine
PubChem CID64736765
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine
SMILESCNC1CC(C)CC(C)C1Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H31NS/c1-13-11-14(2)18(17(12-13)20-6)21-16-9-7-15(8-10-16)19(3,4)5/h7-10,13-14,17-18,20H,11-12H2,1-6H3
InChIKeyHEHCRVYJQMARSQ-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine (CID 64736765) is 2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine is CNC1CC(C)CC(C)C1Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine?
The InChIKey is HEHCRVYJQMARSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS/c1-13-11-14(2)18(17(12-13)20-6)21-16-9-7-15(8-10-16)19(3,4)5/h7-10,13-14,17-18,20H,11-12H2,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine?
2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine has a molecular weight of 305.53 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 64736765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).