4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline

C13H20ClNOS — CID 86787782

IUPAC4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline
SMILESCS(=O)Cc1cc(NCC(C)(C)C)ccc1Cl
InChIInChI=1S/C13H20ClNOS/c1-13(2,3)9-15-11-5-6-12(14)10(7-11)8-17(4)16/h5-7,15H,8-9H2,1-4H3
InChIKeySFJAHXATOPHVBS-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.68
Rot. Bonds4

About 4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline

4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline (PubChem CID 86787782) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline
PubChem CID86787782
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline
SMILESCS(=O)Cc1cc(NCC(C)(C)C)ccc1Cl
InChIInChI=1S/C13H20ClNOS/c1-13(2,3)9-15-11-5-6-12(14)10(7-11)8-17(4)16/h5-7,15H,8-9H2,1-4H3
InChIKeySFJAHXATOPHVBS-UHFFFAOYSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-(3-methylbutyl)-3-[[(R)-methylsulfinyl]methyl]aniline
CID 99831751
4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline
CID 86787789
1-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119790098
4-chloro-N-cyclopentyl-3-(methylsulfinylmethyl)aniline
CID 86787784
2-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-methylpentanamide;hydrochloride
CID 119790140
4-chloro-N-(1-cyclopropylpropan-2-yl)-3-(methylsulfinylmethyl)aniline
CID 91660835
N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline
CID 97236643
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111520506
4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride
CID 119327327
(2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine
CID 129408185
7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide
CID 119790101
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide
CID 122144789

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline?
The IUPAC name of 4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline (CID 86787782) is 4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline.
What is the SMILES notation for 4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline?
The canonical SMILES for 4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline is CS(=O)Cc1cc(NCC(C)(C)C)ccc1Cl.
What is the InChIKey of 4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline?
The InChIKey is SFJAHXATOPHVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-13(2,3)9-15-11-5-6-12(14)10(7-11)8-17(4)16/h5-7,15H,8-9H2,1-4H3.
What are the key properties of 4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline?
4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline has a molecular weight of 273.83 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline is sourced from PubChem (CID 86787782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).