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

C14H21NO2 — CID 116959806

IUPAC3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid
SMILESCNC(c1ccccc1C)C(C(=O)O)C(C)C
InChIInChI=1S/C14H21NO2/c1-9(2)12(14(16)17)13(15-4)11-8-6-5-7-10(11)3/h5-9,12-13,15H,1-4H3,(H,16,17)
InChIKeyXRCFOEDXLRVREE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.61
Rot. Bonds5

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

3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid (PubChem CID 116959806) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid
PubChem CID116959806
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid
SMILESCNC(c1ccccc1C)C(C(=O)O)C(C)C
InChIInChI=1S/C14H21NO2/c1-9(2)12(14(16)17)13(15-4)11-8-6-5-7-10(11)3/h5-9,12-13,15H,1-4H3,(H,16,17)
InChIKeyXRCFOEDXLRVREE-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid
CID 116959814
2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid
CID 116959808
2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
CID 62396840
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62396265
(2R)-N-methyl-2-(2-methylphenyl)propanamide
CID 97305047
1-(2-hydroxyethyl)-3-[2-methyl-1-(2-methylphenyl)propyl]urea
CID 111118152
2-chloro-2-(2-methylphenyl)acetic acid
CID 23338325
(2S,3S)-2-amino-3-(2-methylphenyl)butanoic acid
CID 14598183
(2S,3R)-3-amino-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 124510338
3-(2-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953394
2-methyl-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 100583680

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid (CID 116959806) is 3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid is CNC(c1ccccc1C)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid?
The InChIKey is XRCFOEDXLRVREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(2)12(14(16)17)13(15-4)11-8-6-5-7-10(11)3/h5-9,12-13,15H,1-4H3,(H,16,17).
What are the key properties of 3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid?
3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid is sourced from PubChem (CID 116959806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).