4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine

C13H22N2S — CID 65193662

IUPAC4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine
SMILESCSCCC(CN)NC(C)c1ccccc1
InChIInChI=1S/C13H22N2S/c1-11(12-6-4-3-5-7-12)15-13(10-14)8-9-16-2/h3-7,11,13,15H,8-10,14H2,1-2H3
InChIKeyYQKMRWHNRDJXHF-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.42
Rot. Bonds7

About 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine

4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine (PubChem CID 65193662) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine
PubChem CID65193662
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine
SMILESCSCCC(CN)NC(C)c1ccccc1
InChIInChI=1S/C13H22N2S/c1-11(12-6-4-3-5-7-12)15-13(10-14)8-9-16-2/h3-7,11,13,15H,8-10,14H2,1-2H3
InChIKeyYQKMRWHNRDJXHF-UHFFFAOYSA-N
XLogP2.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine 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

(2R)-4-methyl-2-N-[(1S)-1-phenylethyl]pentane-1,2-diamine
CID 52908228
N-[(1R)-1-phenylethyl]pentan-3-amine;hydrochloride
CID 22831493
4-amino-N-cyclopropyl-3-(1-phenylethylamino)butanamide
CID 66430398
N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115663825
5-methyl-N-[(1R)-1-phenylethyl]hexan-2-amine
CID 81350765
(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
CID 14041040
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
1-(2-chlorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine
CID 65193599
4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine
CID 113399602
2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 62065687
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine?
The IUPAC name of 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine (CID 65193662) is 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine.
What is the SMILES notation for 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine?
The canonical SMILES for 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine is CSCCC(CN)NC(C)c1ccccc1.
What is the InChIKey of 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine?
The InChIKey is YQKMRWHNRDJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-11(12-6-4-3-5-7-12)15-13(10-14)8-9-16-2/h3-7,11,13,15H,8-10,14H2,1-2H3.
What are the key properties of 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine?
4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine has a molecular weight of 238.40 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine is sourced from PubChem (CID 65193662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).