4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline

C14H20ClNOS — CID 91660835

IUPAC4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline
SMILESCC(CC1CC1)Nc1ccc(Cl)c(CS(C)=O)c1
InChIInChI=1S/C14H20ClNOS/c1-10(7-11-3-4-11)16-13-5-6-14(15)12(8-13)9-18(2)17/h5-6,8,10-11,16H,3-4,7,9H2,1-2H3
InChIKeyVBZZPFDQXWKLCD-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.82
Rot. Bonds6

About 4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline

4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline (PubChem CID 91660835) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline
PubChem CID91660835
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline
SMILESCC(CC1CC1)Nc1ccc(Cl)c(CS(C)=O)c1
InChIInChI=1S/C14H20ClNOS/c1-10(7-11-3-4-11)16-13-5-6-14(15)12(8-13)9-18(2)17/h5-6,8,10-11,16H,3-4,7,9H2,1-2H3
InChIKeyVBZZPFDQXWKLCD-UHFFFAOYSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline?
The IUPAC name of 4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline (CID 91660835) is 4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline.
What is the SMILES notation for 4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline?
The canonical SMILES for 4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline is CC(CC1CC1)Nc1ccc(Cl)c(CS(C)=O)c1.
What is the InChIKey of 4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline?
The InChIKey is VBZZPFDQXWKLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-10(7-11-3-4-11)16-13-5-6-14(15)12(8-13)9-18(2)17/h5-6,8,10-11,16H,3-4,7,9H2,1-2H3.
What are the key properties of 4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline?
4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline has a molecular weight of 285.84 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline is sourced from PubChem (CID 91660835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).