N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine

C14H21NS — CID 62583351

IUPACN-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine
SMILESCc1ccc(SC(C)CNC2CC2)c(C)c1
InChIInChI=1S/C14H21NS/c1-10-4-7-14(11(2)8-10)16-12(3)9-15-13-5-6-13/h4,7-8,12-13,15H,5-6,9H2,1-3H3
InChIKeyHAJRGYPDWZHAHE-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.54
Rot. Bonds5

About N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine

N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine (PubChem CID 62583351) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine
PubChem CID62583351
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine
SMILESCc1ccc(SC(C)CNC2CC2)c(C)c1
InChIInChI=1S/C14H21NS/c1-10-4-7-14(11(2)8-10)16-12(3)9-15-13-5-6-13/h4,7-8,12-13,15H,5-6,9H2,1-3H3
InChIKeyHAJRGYPDWZHAHE-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine?
The IUPAC name of N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine (CID 62583351) is N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine is Cc1ccc(SC(C)CNC2CC2)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine?
The InChIKey is HAJRGYPDWZHAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-10-4-7-14(11(2)8-10)16-12(3)9-15-13-5-6-13/h4,7-8,12-13,15H,5-6,9H2,1-3H3.
What are the key properties of N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine?
N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine has a molecular weight of 235.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine is sourced from PubChem (CID 62583351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).