3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid

C14H21NO3 — CID 66097459

IUPAC3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
SMILESCOc1ccc(CCC(C)(CN)CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-14(10-15,9-13(16)17)8-7-11-3-5-12(18-2)6-4-11/h3-6H,7-10,15H2,1-2H3,(H,16,17)
InChIKeyZBKMXJAVIHXSCO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.07
Rot. Bonds7

About 3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid

3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid (PubChem CID 66097459) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
PubChem CID66097459
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
SMILESCOc1ccc(CCC(C)(CN)CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-14(10-15,9-13(16)17)8-7-11-3-5-12(18-2)6-4-11/h3-6H,7-10,15H2,1-2H3,(H,16,17)
InChIKeyZBKMXJAVIHXSCO-UHFFFAOYSA-N
XLogP2.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-3-methyl-5-phenylpentanoic acid
CID 66097262
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 93380969
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
2-N-ethyl-4-(4-methoxyphenyl)-2-N,2-dimethylbutane-1,2-diamine
CID 54878009
2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate
CID 131886062
N-(3-amino-2,2-dimethylpropyl)-3-(4-methoxyphenyl)-N-methylpropanamide
CID 79652961
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
2-(2-methoxyethylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 61340673

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid?
The IUPAC name of 3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid (CID 66097459) is 3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid.
What is the SMILES notation for 3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid?
The canonical SMILES for 3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid is COc1ccc(CCC(C)(CN)CC(=O)O)cc1.
What is the InChIKey of 3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid?
The InChIKey is ZBKMXJAVIHXSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(10-15,9-13(16)17)8-7-11-3-5-12(18-2)6-4-11/h3-6H,7-10,15H2,1-2H3,(H,16,17).
What are the key properties of 3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid?
3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid is sourced from PubChem (CID 66097459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).