4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline

C13H20ClNOS — CID 99831751

IUPAC4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline
SMILESCC(C)CCNc1ccc(Cl)c(C[S@@](C)=O)c1
InChIInChI=1S/C13H20ClNOS/c1-10(2)6-7-15-12-4-5-13(14)11(8-12)9-17(3)16/h4-5,8,10,15H,6-7,9H2,1-3H3/t17-/m1/s1
InChIKeyCEMKKHPORNLVAO-QGZVFWFLSA-N
MW273.83 g/mol
LogP3.68
Rot. Bonds6

About 4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline

4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline (PubChem CID 99831751) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline
PubChem CID99831751
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline
SMILESCC(C)CCNc1ccc(Cl)c(C[S@@](C)=O)c1
InChIInChI=1S/C13H20ClNOS/c1-10(2)6-7-15-12-4-5-13(14)11(8-12)9-17(3)16/h4-5,8,10,15H,6-7,9H2,1-3H3/t17-/m1/s1
InChIKeyCEMKKHPORNLVAO-QGZVFWFLSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline
CID 86787782
4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline
CID 91660835
4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline
CID 86787789
4-chloro-N-cyclopentyl-3-(methylsulfinylmethyl)aniline
CID 86787784
2-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-methylpentanamide;hydrochloride
CID 119790140
1-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119790098
(2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine
CID 129408185
3-bromo-4-chloro-N-(4-methylpentyl)aniline
CID 83155422
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 86956514
N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-cyclopentyloxyacetamide
CID 96551042
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide
CID 122144789
N-(3,4-dichlorophenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195700

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline?
The IUPAC name of 4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline (CID 99831751) is 4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline?
The canonical SMILES for 4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline is CC(C)CCNc1ccc(Cl)c(C[S@@](C)=O)c1.
What is the InChIKey of 4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline?
The InChIKey is CEMKKHPORNLVAO-QGZVFWFLSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-10(2)6-7-15-12-4-5-13(14)11(8-12)9-17(3)16/h4-5,8,10,15H,6-7,9H2,1-3H3/t17-/m1/s1.
What are the key properties of 4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline?
4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline has a molecular weight of 273.83 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline is sourced from PubChem (CID 99831751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).