2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine

C18H28ClNS — CID 64632525

IUPAC2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NC)C(Sc2cccc(Cl)c2)C1
InChIInChI=1S/C18H28ClNS/c1-5-18(2,3)13-9-10-16(20-4)17(11-13)21-15-8-6-7-14(19)12-15/h6-8,12-13,16-17,20H,5,9-11H2,1-4H3
InChIKeyPFSIETGFSADJDW-UHFFFAOYSA-N
MW325.95 g/mol
LogP5.62
Rot. Bonds5

About 2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine

2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine (PubChem CID 64632525) has the molecular formula C18H28ClNS and a molecular weight of 325.95 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
PubChem CID64632525
Molecular FormulaC18H28ClNS
Molecular Weight325.95 g/mol
Exact Mass325.16
IUPAC Name2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NC)C(Sc2cccc(Cl)c2)C1
InChIInChI=1S/C18H28ClNS/c1-5-18(2,3)13-9-10-16(20-4)17(11-13)21-15-8-6-7-14(19)12-15/h6-8,12-13,16-17,20H,5,9-11H2,1-4H3
InChIKeyPFSIETGFSADJDW-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.95
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine
CID 64612754
2-(2-bromophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 64614545
4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile
CID 63538943
N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine
CID 64648110
3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol
CID 66126855
2-(3-chlorophenyl)sulfanyl-N,3,5-trimethylcyclohexan-1-amine
CID 64736766
[2-(3-chlorophenyl)sulfanyl-4-ethylcyclohexyl]methanamine
CID 63404764
N-methyl-4-(2-methylbutan-2-yl)-2-(2-methylbutylsulfanyl)cyclohexan-1-amine
CID 107763602
N-methyl-4-(2-methylbutan-2-yl)-2-(3-methylphenoxy)cyclohexan-1-amine
CID 63474175
4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine
CID 64621738
2-N-(3-chlorophenyl)-2-cyclopropylbutane-1,2-diamine
CID 65382963
N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine
CID 64627642

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine (CID 64632525) is 2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine is CCC(C)(C)C1CCC(NC)C(Sc2cccc(Cl)c2)C1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The InChIKey is PFSIETGFSADJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNS/c1-5-18(2,3)13-9-10-16(20-4)17(11-13)21-15-8-6-7-14(19)12-15/h6-8,12-13,16-17,20H,5,9-11H2,1-4H3.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine has a molecular weight of 325.95 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 64632525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).