3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride

C13H21ClN2OS — CID 119769613

IUPAC3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride
SMILESCSCCc1ccc(NC(=O)CC(C)N)cc1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-10(14)9-13(16)15-12-5-3-11(4-6-12)7-8-17-2;/h3-6,10H,7-9,14H2,1-2H3,(H,15,16);1H
InChIKeyAVIVSEBYORDLGX-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.69
Rot. Bonds6

About 3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride

3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride (PubChem CID 119769613) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride
PubChem CID119769613
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride
SMILESCSCCc1ccc(NC(=O)CC(C)N)cc1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-10(14)9-13(16)15-12-5-3-11(4-6-12)7-8-17-2;/h3-6,10H,7-9,14H2,1-2H3,(H,15,16);1H
InChIKeyAVIVSEBYORDLGX-UHFFFAOYSA-N
XLogP2.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[4-(2-methylsulfanylethyl)phenyl]pentanamide;hydrochloride
CID 120562087
3-amino-N-(4-ethylphenyl)butanamide;hydrochloride
CID 119674065
3-amino-N-[4-(2-methylsulfonylethyl)phenyl]butanamide
CID 120873362
3-amino-N-[4-(carbamoylamino)phenyl]butanamide;hydrochloride
CID 119701459
N-[4-(2-methylsulfanylethyl)phenyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119769607
3-amino-N-[4-(sulfamoylmethyl)phenyl]butanamide;hydrochloride
CID 119701893
2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride
CID 120988865
3-amino-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]butanamide
CID 119713096
3-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]butanamide
CID 54924467
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
2-(1-hydroxycyclohexyl)-N-[4-(2-methylsulfanylethyl)phenyl]acetamide
CID 111537938
2-(cyclopropylmethylamino)-N-[4-(2-methylsulfanylethyl)phenyl]acetamide;hydrochloride
CID 119769599

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride (CID 119769613) is 3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride is CSCCc1ccc(NC(=O)CC(C)N)cc1.Cl.
What is the InChIKey of 3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride?
The InChIKey is AVIVSEBYORDLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-10(14)9-13(16)15-12-5-3-11(4-6-12)7-8-17-2;/h3-6,10H,7-9,14H2,1-2H3,(H,15,16);1H.
What are the key properties of 3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride?
3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119769613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).