N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline

C12H19NS — CID 100920930

IUPACN-[(2R)-2-(methylsulfanylmethyl)butyl]aniline
SMILESCCC(CNc1ccccc1)CSC
InChIInChI=1S/C12H19NS/c1-3-11(10-14-2)9-13-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3
InChIKeyXPHHVPBDHBELAR-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.49
Rot. Bonds6

About N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline

N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline (PubChem CID 100920930) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline.

Molecular Properties

Compound NameN-[(2R)-2-(methylsulfanylmethyl)butyl]aniline
PubChem CID100920930
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-[(2R)-2-(methylsulfanylmethyl)butyl]aniline
SMILESCCC(CNc1ccccc1)CSC
InChIInChI=1S/C12H19NS/c1-3-11(10-14-2)9-13-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3
InChIKeyXPHHVPBDHBELAR-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylsulfanylpropyl)aniline
CID 62582287
N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
2-ethyl-N-methyl-N'-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 115254806
1-anilino-2-methylpentan-3-ol
CID 69294698
N-(2-bromopropyl)aniline
CID 13183607
2-N-butan-2-yl-2-N-ethyl-1-N-phenylpropane-1,2-diamine
CID 62569514
1-N,1-N,1-N',1-N'-tetraethyl-2-N-phenylethane-1,1,2-triamine
CID 67748631
[3-(2-ethylbutylamino)phenyl]methanol
CID 43715042
N'-pentan-3-yl-N-phenylpropane-1,3-diamine
CID 115721316
1-anilino-3,3-dimethylbutan-2-ol
CID 10607819
(2R)-3-methyl-1-N-phenylbutane-1,2-diamine
CID 89354678
3-[(4-carbamoylanilino)methyl]pentanoic acid
CID 81065263

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline?
The IUPAC name of N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline (CID 100920930) is N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline.
What is the SMILES notation for N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline?
The canonical SMILES for N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline is CCC(CNc1ccccc1)CSC.
What is the InChIKey of N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline?
The InChIKey is XPHHVPBDHBELAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-3-11(10-14-2)9-13-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3.
What are the key properties of N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline?
N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline has a molecular weight of 209.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(methylsulfanylmethyl)butyl]aniline is sourced from PubChem (CID 100920930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).