N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine

C19H31NS — CID 64622047

IUPACN-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine
SMILESCCNC1CCC(C)(C)CC1Sc1ccc(C(C)C)cc1
InChIInChI=1S/C19H31NS/c1-6-20-17-11-12-19(4,5)13-18(17)21-16-9-7-15(8-10-16)14(2)3/h7-10,14,17-18,20H,6,11-13H2,1-5H3
InChIKeyDOUXYZGNJFVFRA-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.46
Rot. Bonds5

About N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine

N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine (PubChem CID 64622047) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine
PubChem CID64622047
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC NameN-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine
SMILESCCNC1CCC(C)(C)CC1Sc1ccc(C(C)C)cc1
InChIInChI=1S/C19H31NS/c1-6-20-17-11-12-19(4,5)13-18(17)21-16-9-7-15(8-10-16)14(2)3/h7-10,14,17-18,20H,6,11-13H2,1-5H3
InChIKeyDOUXYZGNJFVFRA-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine?
The IUPAC name of N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine (CID 64622047) is N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine.
What is the SMILES notation for N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine?
The canonical SMILES for N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine is CCNC1CCC(C)(C)CC1Sc1ccc(C(C)C)cc1.
What is the InChIKey of N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine?
The InChIKey is DOUXYZGNJFVFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS/c1-6-20-17-11-12-19(4,5)13-18(17)21-16-9-7-15(8-10-16)14(2)3/h7-10,14,17-18,20H,6,11-13H2,1-5H3.
What are the key properties of N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine?
N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine has a molecular weight of 305.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4-dimethyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexan-1-amine is sourced from PubChem (CID 64622047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).