2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide

C13H20N2OS — CID 115186990

IUPAC2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
SMILESCCC(CN)C(=O)NCc1ccc(SC)cc1
InChIInChI=1S/C13H20N2OS/c1-3-11(8-14)13(16)15-9-10-4-6-12(17-2)7-5-10/h4-7,11H,3,8-9,14H2,1-2H3,(H,15,16)
InChIKeyCZYZFMNUVKUAON-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.01
Rot. Bonds6

About 2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide

2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide (PubChem CID 115186990) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
PubChem CID115186990
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
SMILESCCC(CN)C(=O)NCc1ccc(SC)cc1
InChIInChI=1S/C13H20N2OS/c1-3-11(8-14)13(16)15-9-10-4-6-12(17-2)7-5-10/h4-7,11H,3,8-9,14H2,1-2H3,(H,15,16)
InChIKeyCZYZFMNUVKUAON-UHFFFAOYSA-N
XLogP2.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186573
3-amino-2-hydroxy-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115180561
2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]butanamide
CID 65229471
2-amino-3-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119747912
2-(aminomethyl)-N-[[4-(difluoromethoxy)phenyl]methyl]butanamide
CID 65229370
2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119302802
2-(aminomethyl)-N-[1-(4-methylsulfanylphenyl)ethyl]butanamide
CID 65224904
2-(aminomethyl)-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentanamide
CID 107472909
2-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butanamide
CID 65229122
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46830480
2-(aminomethyl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115187033
N-[[4-(aminomethyl)phenyl]methyl]-2-propylpentanamide
CID 82984622

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The IUPAC name of 2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide (CID 115186990) is 2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The canonical SMILES for 2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide is CCC(CN)C(=O)NCc1ccc(SC)cc1.
What is the InChIKey of 2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The InChIKey is CZYZFMNUVKUAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-11(8-14)13(16)15-9-10-4-6-12(17-2)7-5-10/h4-7,11H,3,8-9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide has a molecular weight of 252.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide is sourced from PubChem (CID 115186990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).