2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid

C13H19NO2 — CID 78969372

IUPAC2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
SMILESCCC(C)(NCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H19NO2/c1-4-13(3,12(15)16)14-9-11-7-5-6-10(2)8-11/h5-8,14H,4,9H2,1-3H3,(H,15,16)
InChIKeyYLSLQQUCLDIKMW-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.34
Rot. Bonds5

About 2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid

2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid (PubChem CID 78969372) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
PubChem CID78969372
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
SMILESCCC(C)(NCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H19NO2/c1-4-13(3,12(15)16)14-9-11-7-5-6-10(2)8-11/h5-8,14H,4,9H2,1-3H3,(H,15,16)
InChIKeyYLSLQQUCLDIKMW-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[(3-methylphenyl)methylamino]pentanoic acid
CID 43619529
2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid
CID 79791567
2-[(4-ethylphenyl)methylamino]-2-methylbutanoic acid
CID 79801788
2-methyl-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 61205187
2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 67025353
2-[[3-(methoxymethyl)phenyl]methylamino]-2-methylpentanoic acid
CID 61342159
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
(2R)-2-[(3-bromophenyl)methylamino]-2-methylbutanamide
CID 97341035
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
CID 79792256
2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 55068083
2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 115002072

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid (CID 78969372) is 2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid is CCC(C)(NCc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid?
The InChIKey is YLSLQQUCLDIKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-13(3,12(15)16)14-9-11-7-5-6-10(2)8-11/h5-8,14H,4,9H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid?
2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 78969372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).