N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine

C13H18ClNS — CID 62646836

IUPACN-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine
SMILESCC(NCCSc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C13H18ClNS/c1-10(11-5-6-11)15-7-8-16-13-4-2-3-12(14)9-13/h2-4,9-11,15H,5-8H2,1H3
InChIKeyQNXCWWRWMYWLDX-UHFFFAOYSA-N
MW255.81 g/mol
LogP3.82
Rot. Bonds6

About N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine

N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine (PubChem CID 62646836) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine
PubChem CID62646836
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC NameN-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine
SMILESCC(NCCSc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C13H18ClNS/c1-10(11-5-6-11)15-7-8-16-13-4-2-3-12(14)9-13/h2-4,9-11,15H,5-8H2,1H3
InChIKeyQNXCWWRWMYWLDX-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-cycloheptyl-N-(2-phenylsulfanylethyl)ethanamine
CID 81392929
1-(1-methylpiperidin-4-yl)-N-(2-phenylsulfanylethyl)ethanamine
CID 54881034
N-[2-(3-chlorophenyl)sulfanylethyl]-2-methylpropan-2-amine
CID 62647206
N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine
CID 63098142
N-[2-(3-chlorophenyl)sulfanylethyl]formamide
CID 91574653
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile
CID 62647390
N-[2-(3-chlorophenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 62647735
(1R)-N-[(3-chlorophenyl)methyl]-1-cyclobutylethanamine
CID 97321615
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
CID 64806302
2-(3-chlorophenyl)sulfanyl-1-cycloheptyl-N-methylethanamine
CID 82931115
2-(3-chlorophenyl)sulfanyl-1-cyclohexyl-N-methylethanamine
CID 66147681
(1S)-N-[(3-chlorophenyl)methyl]-1-cycloheptylethanamine
CID 81388927

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine?
The IUPAC name of N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine (CID 62646836) is N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine.
What is the SMILES notation for N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine?
The canonical SMILES for N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine is CC(NCCSc1cccc(Cl)c1)C1CC1.
What is the InChIKey of N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine?
The InChIKey is QNXCWWRWMYWLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-10(11-5-6-11)15-7-8-16-13-4-2-3-12(14)9-13/h2-4,9-11,15H,5-8H2,1H3.
What are the key properties of N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine?
N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine has a molecular weight of 255.81 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine is sourced from PubChem (CID 62646836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).