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

C15H23NO2 — CID 117042251

IUPAC3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid
SMILESCc1ccc(CCN(C)C(C)CC(=O)O)cc1C
InChIInChI=1S/C15H23NO2/c1-11-5-6-14(9-12(11)2)7-8-16(4)13(3)10-15(17)18/h5-6,9,13H,7-8,10H2,1-4H3,(H,17,18)
InChIKeyHHTIBNCKBKYWCR-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.64
Rot. Bonds6

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

3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid (PubChem CID 117042251) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid
PubChem CID117042251
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid
SMILESCc1ccc(CCN(C)C(C)CC(=O)O)cc1C
InChIInChI=1S/C15H23NO2/c1-11-5-6-14(9-12(11)2)7-8-16(4)13(3)10-15(17)18/h5-6,9,13H,7-8,10H2,1-4H3,(H,17,18)
InChIKeyHHTIBNCKBKYWCR-UHFFFAOYSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 117042265
1-[2-(3,4-dimethylphenyl)ethyl]-1-methylurea
CID 115168593
3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid
CID 115136669
2-(aminomethyl)-N-[2-(3,4-dimethylphenyl)ethyl]-N-methylbutanamide
CID 115187078
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid
CID 117042175
2-N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-N-methylpropane-1,2-diamine
CID 117040092
2-[2-(3,4-dimethylphenyl)ethylamino]acetic acid
CID 67679767
3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid
CID 122069208
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
4-(3,4-dimethylphenyl)butan-2-one;propane
CID 143070567
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042024

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid (CID 117042251) is 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid is Cc1ccc(CCN(C)C(C)CC(=O)O)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid?
The InChIKey is HHTIBNCKBKYWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-5-6-14(9-12(11)2)7-8-16(4)13(3)10-15(17)18/h5-6,9,13H,7-8,10H2,1-4H3,(H,17,18).
What are the key properties of 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid?
3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid is sourced from PubChem (CID 117042251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).