2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine

C14H23NS — CID 62576594

IUPAC2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine
SMILESCCC(C)(C)NCCSc1ccccc1C
InChIInChI=1S/C14H23NS/c1-5-14(3,4)15-10-11-16-13-9-7-6-8-12(13)2/h6-9,15H,5,10-11H2,1-4H3
InChIKeyXXKNUVGVWKPDCL-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.87
Rot. Bonds6

About 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine

2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine (PubChem CID 62576594) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine
PubChem CID62576594
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine
SMILESCCC(C)(C)NCCSc1ccccc1C
InChIInChI=1S/C14H23NS/c1-5-14(3,4)15-10-11-16-13-9-7-6-8-12(13)2/h6-9,15H,5,10-11H2,1-4H3
InChIKeyXXKNUVGVWKPDCL-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine 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

2-methyl-N-[2-(2-methylphenyl)ethyl]butan-2-amine
CID 54852975
4-fluoro-N-[2-(2-methylphenyl)sulfanylethyl]aniline
CID 62577601
1-methyl-2-undecylsulfanylbenzene
CID 173415196
N-benzyl-2-(2-methylphenyl)sulfanylethanamine
CID 55091993
5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine
CID 55194967
2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid
CID 106807412
1-methyl-2-(2-phenylethylsulfanyl)benzene
CID 59416597
2-methyl-N-(2-phenylpropyl)butan-2-amine
CID 17207092
N'-ethyl-N-(2-methylbutan-2-yl)-N'-(2-methylphenyl)ethane-1,2-diamine
CID 62573232
2-methyl-N-[2-(2-methylsulfanylphenoxy)ethyl]butan-2-amine
CID 63649567
1-(3-bromopropylsulfanyl)-2-methylbenzene
CID 60891790
2-methyl-1-(2-methylphenyl)sulfanylpropan-2-ol
CID 60878424

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine?
The IUPAC name of 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine (CID 62576594) is 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine?
The canonical SMILES for 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine is CCC(C)(C)NCCSc1ccccc1C.
What is the InChIKey of 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine?
The InChIKey is XXKNUVGVWKPDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-5-14(3,4)15-10-11-16-13-9-7-6-8-12(13)2/h6-9,15H,5,10-11H2,1-4H3.
What are the key properties of 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine?
2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine has a molecular weight of 237.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine is sourced from PubChem (CID 62576594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).