3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid

C15H24N2O2 — CID 115241861

IUPAC3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
SMILESCc1ccc(C)c(CCN(C)CC(N)CC(=O)O)c1
InChIInChI=1S/C15H24N2O2/c1-11-4-5-12(2)13(8-11)6-7-17(3)10-14(16)9-15(18)19/h4-5,8,14H,6-7,9-10,16H2,1-3H3,(H,18,19)
InChIKeyRNEPELZEKYMYAW-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.58
Rot. Bonds7

About 3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid

3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid (PubChem CID 115241861) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
PubChem CID115241861
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
SMILESCc1ccc(C)c(CCN(C)CC(N)CC(=O)O)c1
InChIInChI=1S/C15H24N2O2/c1-11-4-5-12(2)13(8-11)6-7-17(3)10-14(16)9-15(18)19/h4-5,8,14H,6-7,9-10,16H2,1-3H3,(H,18,19)
InChIKeyRNEPELZEKYMYAW-UHFFFAOYSA-N
XLogP1.58
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220114
3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid
CID 115241858
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123144
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220126
1-N-[2-(2,4-dimethylphenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 115196905
1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243120
2-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 82127686
N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 115262334
[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
CID 115228360
1-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115190000

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid?
The IUPAC name of 3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid (CID 115241861) is 3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid is Cc1ccc(C)c(CCN(C)CC(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid?
The InChIKey is RNEPELZEKYMYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-11-4-5-12(2)13(8-11)6-7-17(3)10-14(16)9-15(18)19/h4-5,8,14H,6-7,9-10,16H2,1-3H3,(H,18,19).
What are the key properties of 3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid?
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid has a molecular weight of 264.37 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid is sourced from PubChem (CID 115241861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).