2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine

C13H19NS — CID 117317153

IUPAC2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine
SMILESCC(CN)c1ccc(SCC2CC2)cc1
InChIInChI=1S/C13H19NS/c1-10(8-14)12-4-6-13(7-5-12)15-9-11-2-3-11/h4-7,10-11H,2-3,8-9,14H2,1H3
InChIKeyVTUBYKGBLNLOPW-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.25
Rot. Bonds5

About 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine

2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine (PubChem CID 117317153) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine
PubChem CID117317153
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine
SMILESCC(CN)c1ccc(SCC2CC2)cc1
InChIInChI=1S/C13H19NS/c1-10(8-14)12-4-6-13(7-5-12)15-9-11-2-3-11/h4-7,10-11H,2-3,8-9,14H2,1H3
InChIKeyVTUBYKGBLNLOPW-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol
CID 117318803
ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate
CID 117420309
3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine
CID 117317151
2-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]propan-1-amine
CID 105347161
cyclopropylmethylsulfanylbenzene
CID 579222
2-(4-cyclobutylphenyl)propan-1-amine
CID 116507054
1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine
CID 64662516
(2S)-2-(4-bromophenyl)propan-1-amine
CID 23566380
4-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]oxane
CID 113384587
[1-[4-(cyclopropylmethylsulfanyl)phenyl]cyclohexyl]methanamine
CID 117441232
2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde
CID 153360262
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine?
The IUPAC name of 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine (CID 117317153) is 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine?
The canonical SMILES for 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine is CC(CN)c1ccc(SCC2CC2)cc1.
What is the InChIKey of 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine?
The InChIKey is VTUBYKGBLNLOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10(8-14)12-4-6-13(7-5-12)15-9-11-2-3-11/h4-7,10-11H,2-3,8-9,14H2,1H3.
What are the key properties of 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine?
2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine has a molecular weight of 221.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine is sourced from PubChem (CID 117317153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).