N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline

C13H19NS — CID 115929345

IUPACN-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline
SMILESCSCc1cccc(NC(C)C2CC2)c1
InChIInChI=1S/C13H19NS/c1-10(12-6-7-12)14-13-5-3-4-11(8-13)9-15-2/h3-5,8,10,12,14H,6-7,9H2,1-2H3
InChIKeyHVFFGKJTNZXKAB-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.76
Rot. Bonds5

About N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline

N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline (PubChem CID 115929345) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline
PubChem CID115929345
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline
SMILESCSCc1cccc(NC(C)C2CC2)c1
InChIInChI=1S/C13H19NS/c1-10(12-6-7-12)14-13-5-3-4-11(8-13)9-15-2/h3-5,8,10,12,14H,6-7,9H2,1-2H3
InChIKeyHVFFGKJTNZXKAB-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline?
The IUPAC name of N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline (CID 115929345) is N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline.
What is the SMILES notation for N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline?
The canonical SMILES for N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline is CSCc1cccc(NC(C)C2CC2)c1.
What is the InChIKey of N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline?
The InChIKey is HVFFGKJTNZXKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10(12-6-7-12)14-13-5-3-4-11(8-13)9-15-2/h3-5,8,10,12,14H,6-7,9H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline?
N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline has a molecular weight of 221.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-3-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 115929345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).