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

C14H21NO2 — CID 106488491

IUPAC2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid
SMILESCc1cccc(CC(CN)(C(=O)O)C(C)C)c1
InChIInChI=1S/C14H21NO2/c1-10(2)14(9-15,13(16)17)8-12-6-4-5-11(3)7-12/h4-7,10H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyGWPQHRYZPGGEMH-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.22
Rot. Bonds5

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

2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid (PubChem CID 106488491) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid
PubChem CID106488491
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid
SMILESCc1cccc(CC(CN)(C(=O)O)C(C)C)c1
InChIInChI=1S/C14H21NO2/c1-10(2)14(9-15,13(16)17)8-12-6-4-5-11(3)7-12/h4-7,10H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyGWPQHRYZPGGEMH-UHFFFAOYSA-N
XLogP2.22
TPSA63.32 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 ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
CID 106488690
2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid
CID 83639747
2,3-dimethyl-1-(3-methylphenyl)butan-2-ol
CID 60798225
2-(aminomethyl)-3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 106488509
2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79450470
(2R)-2-amino-2-methyl-3-(3-methylphenyl)propanamide
CID 101024424
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
CID 66337976
N-(1-amino-2-methylpropan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119523361
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
[(2R)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)propanoate
CID 51514544

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid?
The IUPAC name of 2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid (CID 106488491) is 2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid is Cc1cccc(CC(CN)(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid?
The InChIKey is GWPQHRYZPGGEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)14(9-15,13(16)17)8-12-6-4-5-11(3)7-12/h4-7,10H,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid?
2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid is sourced from PubChem (CID 106488491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).