(3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide

C13H20N2OS — CID 97323672

IUPAC(3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide
SMILESCSc1cc(C)ccc1CN[C@H](C)CC(N)=O
InChIInChI=1S/C13H20N2OS/c1-9-4-5-11(12(6-9)17-3)8-15-10(2)7-13(14)16/h4-6,10,15H,7-8H2,1-3H3,(H2,14,16)/t10-/m1/s1
InChIKeyNAVMDNMCHHWVRX-SNVBAGLBSA-N
MW252.38 g/mol
LogP2.07
Rot. Bonds6

About (3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide

(3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide (PubChem CID 97323672) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide.

Molecular Properties

Compound Name(3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide
PubChem CID97323672
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide
SMILESCSc1cc(C)ccc1CN[C@H](C)CC(N)=O
InChIInChI=1S/C13H20N2OS/c1-9-4-5-11(12(6-9)17-3)8-15-10(2)7-13(14)16/h4-6,10,15H,7-8H2,1-3H3,(H2,14,16)/t10-/m1/s1
InChIKeyNAVMDNMCHHWVRX-SNVBAGLBSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dimethylphenyl)methylamino]butanamide
CID 115676436
3-[(4-chloro-2-methylphenyl)methylamino]butanamide
CID 104854330
(2S)-2-amino-4-methyl-N-[(4-methyl-2-methylsulfanylphenyl)methyl]pentanamide
CID 119811710
3-[(2,3,6-trichlorophenyl)methylamino]butanamide
CID 113250261
(1S)-N-[(4-methyl-2-methylsulfanylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 97323673
3-(1-benzofuran-3-ylmethylamino)butanamide
CID 115677058
(2S)-2-[(2,4-dimethylphenyl)methylamino]propan-1-ol
CID 93083054
3-(1,3-benzodioxol-4-ylmethylamino)butanamide
CID 115676498
3-[(2-pyrrolidin-1-ylphenyl)methylamino]butanamide
CID 115676792
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046
3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide
CID 113250252
4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid
CID 166239309

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide?
The IUPAC name of (3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide (CID 97323672) is (3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide.
What is the SMILES notation for (3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide?
The canonical SMILES for (3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide is CSc1cc(C)ccc1CN[C@H](C)CC(N)=O.
What is the InChIKey of (3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide?
The InChIKey is NAVMDNMCHHWVRX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9-4-5-11(12(6-9)17-3)8-15-10(2)7-13(14)16/h4-6,10,15H,7-8H2,1-3H3,(H2,14,16)/t10-/m1/s1.
What are the key properties of (3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide?
(3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide has a molecular weight of 252.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide is sourced from PubChem (CID 97323672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).