N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline

C14H21NS — CID 115929344

IUPACN-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline
SMILESCSCc1cccc(NC(C)CC2CC2)c1
InChIInChI=1S/C14H21NS/c1-11(8-12-6-7-12)15-14-5-3-4-13(9-14)10-16-2/h3-5,9,11-12,15H,6-8,10H2,1-2H3
InChIKeySJJAHTONQTWSHY-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.15
Rot. Bonds6

About N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline

N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline (PubChem CID 115929344) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound NameN-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline
PubChem CID115929344
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline
SMILESCSCc1cccc(NC(C)CC2CC2)c1
InChIInChI=1S/C14H21NS/c1-11(8-12-6-7-12)15-14-5-3-4-13(9-14)10-16-2/h3-5,9,11-12,15H,6-8,10H2,1-2H3
InChIKeySJJAHTONQTWSHY-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline?
The IUPAC name of N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline (CID 115929344) is N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline.
What is the SMILES notation for N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline?
The canonical SMILES for N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline is CSCc1cccc(NC(C)CC2CC2)c1.
What is the InChIKey of N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline?
The InChIKey is SJJAHTONQTWSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11(8-12-6-7-12)15-14-5-3-4-13(9-14)10-16-2/h3-5,9,11-12,15H,6-8,10H2,1-2H3.
What are the key properties of N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline?
N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline has a molecular weight of 235.40 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 115929344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).