3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine

C13H19NS — CID 117317151

IUPAC3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine
SMILESNCCCc1ccc(SCC2CC2)cc1
InChIInChI=1S/C13H19NS/c14-9-1-2-11-5-7-13(8-6-11)15-10-12-3-4-12/h5-8,12H,1-4,9-10,14H2
InChIKeyPWABKXHFFLRHMK-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.08
Rot. Bonds6

About 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine

3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine (PubChem CID 117317151) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine
PubChem CID117317151
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine
SMILESNCCCc1ccc(SCC2CC2)cc1
InChIInChI=1S/C13H19NS/c14-9-1-2-11-5-7-13(8-6-11)15-10-12-3-4-12/h5-8,12H,1-4,9-10,14H2
InChIKeyPWABKXHFFLRHMK-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine?
The IUPAC name of 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine (CID 117317151) is 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine is NCCCc1ccc(SCC2CC2)cc1.
What is the InChIKey of 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine?
The InChIKey is PWABKXHFFLRHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c14-9-1-2-11-5-7-13(8-6-11)15-10-12-3-4-12/h5-8,12H,1-4,9-10,14H2.
What are the key properties of 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine?
3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine has a molecular weight of 221.37 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine is sourced from PubChem (CID 117317151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).