(3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine

C18H28N2S — CID 11278131

IUPAC(3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine
SMILESCSc1ccccc1CN(C1CCCCC1)[C@H]1CCNC1
InChIInChI=1S/C18H28N2S/c1-21-18-10-6-5-7-15(18)14-20(17-11-12-19-13-17)16-8-3-2-4-9-16/h5-7,10,16-17,19H,2-4,8-9,11-14H2,1H3/t17-/m0/s1
InChIKeyTZISNIXTKRHPTD-KRWDZBQOSA-N
MW304.50 g/mol
LogP3.91
Rot. Bonds5

About (3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine

(3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine (PubChem CID 11278131) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine
PubChem CID11278131
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name(3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine
SMILESCSc1ccccc1CN(C1CCCCC1)[C@H]1CCNC1
InChIInChI=1S/C18H28N2S/c1-21-18-10-6-5-7-15(18)14-20(17-11-12-19-13-17)16-8-3-2-4-9-16/h5-7,10,16-17,19H,2-4,8-9,11-14H2,1H3/t17-/m0/s1
InChIKeyTZISNIXTKRHPTD-KRWDZBQOSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-cyclohexyl-N-[(3-methylphenyl)methyl]pyrrolidin-3-amine
CID 11380271
N-cyclohexyl-N-ethylpyrrolidin-3-amine;hydrochloride
CID 156593457
N-cyclohexyl-N-ethylpyrrolidin-3-amine;dihydrochloride
CID 56831616
N-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 69171921
(E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69061108
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 69068779
(3R)-N-benzyl-N-cyclopropylpiperidin-3-amine
CID 66569431
(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062108
N-cyclopropyl-N-[(2,6-difluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966582
N-[(2-chloro-5-methoxyphenyl)methyl]-N-cyclopropylpyrrolidin-3-amine
CID 120966581
N-ethyl-2-methylsulfanyl-N-pyrrolidin-3-ylbenzamide
CID 79217551
N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclopropylpyrrolidin-3-amine
CID 120842332

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine (CID 11278131) is (3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine is CSc1ccccc1CN(C1CCCCC1)[C@H]1CCNC1.
What is the InChIKey of (3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is TZISNIXTKRHPTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2S/c1-21-18-10-6-5-7-15(18)14-20(17-11-12-19-13-17)16-8-3-2-4-9-16/h5-7,10,16-17,19H,2-4,8-9,11-14H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine?
(3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 304.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 11278131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).