3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid

C16H26N2O2 — CID 82350617

IUPAC3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid
SMILESCc1ccc(CC(CC(=O)O)NCCN(C)C)c(C)c1
InChIInChI=1S/C16H26N2O2/c1-12-5-6-14(13(2)9-12)10-15(11-16(19)20)17-7-8-18(3)4/h5-6,9,15,17H,7-8,10-11H2,1-4H3,(H,19,20)
InChIKeyMWVBRAMPGUNFKE-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.84
Rot. Bonds8

About 3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid

3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid (PubChem CID 82350617) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid
PubChem CID82350617
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid
SMILESCc1ccc(CC(CC(=O)O)NCCN(C)C)c(C)c1
InChIInChI=1S/C16H26N2O2/c1-12-5-6-14(13(2)9-12)10-15(11-16(19)20)17-7-8-18(3)4/h5-6,9,15,17H,7-8,10-11H2,1-4H3,(H,19,20)
InChIKeyMWVBRAMPGUNFKE-UHFFFAOYSA-N
XLogP1.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid
CID 82350440
4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82351058
methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate
CID 82351345
2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetic acid
CID 54895272
4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid
CID 82352300
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
2-[2-(dimethylamino)ethyl-[(2,4-dimethylphenyl)methyl]amino]acetic acid
CID 107426131
4-(2-methoxy-3,5-dimethylphenyl)-3-(2-methoxyethylamino)butanoic acid
CID 82350914
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
N-[1-(2,4-dimethylphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 16776740

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid (CID 82350617) is 3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid is Cc1ccc(CC(CC(=O)O)NCCN(C)C)c(C)c1.
What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid?
The InChIKey is MWVBRAMPGUNFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12-5-6-14(13(2)9-12)10-15(11-16(19)20)17-7-8-18(3)4/h5-6,9,15,17H,7-8,10-11H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid?
3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid has a molecular weight of 278.40 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid is sourced from PubChem (CID 82350617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).