2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride

C13H21ClN2OS — CID 119302802

IUPAC2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
SMILESCCCC(N)C(=O)NCc1ccc(SC)cc1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-3-4-12(14)13(16)15-9-10-5-7-11(17-2)8-6-10;/h5-8,12H,3-4,9,14H2,1-2H3,(H,15,16);1H
InChIKeyUCNUSKCVTRLWSA-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.57
Rot. Bonds6

About 2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride

2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride (PubChem CID 119302802) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
PubChem CID119302802
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
SMILESCCCC(N)C(=O)NCc1ccc(SC)cc1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-3-4-12(14)13(16)15-9-10-5-7-11(17-2)8-6-10;/h5-8,12H,3-4,9,14H2,1-2H3,(H,15,16);1H
InChIKeyUCNUSKCVTRLWSA-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-benzylpentanamide
CID 11020044
(2S)-2-amino-N-[(4-propan-2-ylphenyl)methyl]pentanamide
CID 107569508
2-amino-3-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119747912
2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186990
3-amino-2-hydroxy-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115180561
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide;hydrochloride
CID 119295882
2-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258868
2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186573
(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]hexanamide
CID 67015275
2-amino-N-[(3-methylphenyl)methyl]pentanamide;hydrochloride
CID 119281680
2-amino-N-[(2-ethylphenyl)methyl]pentanamide;hydrochloride
CID 119331955
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride?
The IUPAC name of 2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride (CID 119302802) is 2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride is CCCC(N)C(=O)NCc1ccc(SC)cc1.Cl.
What is the InChIKey of 2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride?
The InChIKey is UCNUSKCVTRLWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-3-4-12(14)13(16)15-9-10-5-7-11(17-2)8-6-10;/h5-8,12H,3-4,9,14H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride?
2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride is sourced from PubChem (CID 119302802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).