3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid

C14H22N2O2 — CID 115241858

IUPAC3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid
SMILESCc1ccc(CCN(C)CC(N)CC(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-11-3-5-12(6-4-11)7-8-16(2)10-13(15)9-14(17)18/h3-6,13H,7-10,15H2,1-2H3,(H,17,18)
InChIKeyMAQDNZYALYVFMO-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.27
Rot. Bonds7

About 3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid

3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid (PubChem CID 115241858) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid
PubChem CID115241858
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid
SMILESCc1ccc(CCN(C)CC(N)CC(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-11-3-5-12(6-4-11)7-8-16(2)10-13(15)9-14(17)18/h3-6,13H,7-10,15H2,1-2H3,(H,17,18)
InChIKeyMAQDNZYALYVFMO-UHFFFAOYSA-N
XLogP1.27
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[methyl-[2-(4-methylphenyl)ethyl]amino]propan-1-ol
CID 115120911
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 115241861
(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
CID 174696804
3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115241881
2-amino-3-hydroxy-N-methyl-N-[2-(4-methylphenyl)ethyl]propanamide
CID 115180130
N-ethyl-N-methyl-2-(4-methylphenyl)ethanamine
CID 58662120
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid
CID 115241750
(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one
CID 129091921
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
1-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115243117
4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220114
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 115241775

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid?
The IUPAC name of 3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid (CID 115241858) is 3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid?
The canonical SMILES for 3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid is Cc1ccc(CCN(C)CC(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid?
The InChIKey is MAQDNZYALYVFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11-3-5-12(6-4-11)7-8-16(2)10-13(15)9-14(17)18/h3-6,13H,7-10,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid?
3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid is sourced from PubChem (CID 115241858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).