2-(aminomethyl)-3-(3-methylphenyl)butanoic acid

C12H17NO2 — CID 69268782

IUPAC2-(aminomethyl)-3-(3-methylphenyl)butanoic acid
SMILESCc1cccc(C(C)C(CN)C(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-8-4-3-5-10(6-8)9(2)11(7-13)12(14)15/h3-6,9,11H,7,13H2,1-2H3,(H,14,15)
InChIKeyCFGCHPZUWRQSFJ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.76
Rot. Bonds4

About 2-(aminomethyl)-3-(3-methylphenyl)butanoic acid

2-(aminomethyl)-3-(3-methylphenyl)butanoic acid (PubChem CID 69268782) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(3-methylphenyl)butanoic acid
PubChem CID69268782
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(aminomethyl)-3-(3-methylphenyl)butanoic acid
SMILESCc1cccc(C(C)C(CN)C(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-8-4-3-5-10(6-8)9(2)11(7-13)12(14)15/h3-6,9,11H,7,13H2,1-2H3,(H,14,15)
InChIKeyCFGCHPZUWRQSFJ-UHFFFAOYSA-N
XLogP1.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-amino-2-(3-methylphenyl)propan-1-ol
CID 86327369
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
3-amino-2-(3-methylphenyl)propan-1-ol
CID 46911824
4-amino-3-(3-methylphenyl)butan-2-ol
CID 65187843
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
2-aminooxy-2-(3-methylphenyl)acetic acid
CID 105439252
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81360481
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 81363547
3-amino-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81360634
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(3-methylphenyl)butanoic acid?
The IUPAC name of 2-(aminomethyl)-3-(3-methylphenyl)butanoic acid (CID 69268782) is 2-(aminomethyl)-3-(3-methylphenyl)butanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(3-methylphenyl)butanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-(3-methylphenyl)butanoic acid is Cc1cccc(C(C)C(CN)C(=O)O)c1.
What is the InChIKey of 2-(aminomethyl)-3-(3-methylphenyl)butanoic acid?
The InChIKey is CFGCHPZUWRQSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-4-3-5-10(6-8)9(2)11(7-13)12(14)15/h3-6,9,11H,7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-(aminomethyl)-3-(3-methylphenyl)butanoic acid?
2-(aminomethyl)-3-(3-methylphenyl)butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(3-methylphenyl)butanoic acid is sourced from PubChem (CID 69268782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).