3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid

C16H26N2O2 — CID 82350440

IUPAC3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid
SMILESCc1ccc(CC(CC(=O)O)NCCCN(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-13-5-7-14(8-6-13)11-15(12-16(19)20)17-9-4-10-18(2)3/h5-8,15,17H,4,9-12H2,1-3H3,(H,19,20)
InChIKeyJJAVVENFUSUINP-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.92
Rot. Bonds9

About 3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid

3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid (PubChem CID 82350440) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid
PubChem CID82350440
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid
SMILESCc1ccc(CC(CC(=O)O)NCCCN(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-13-5-7-14(8-6-13)11-15(12-16(19)20)17-9-4-10-18(2)3/h5-8,15,17H,4,9-12H2,1-3H3,(H,19,20)
InChIKeyJJAVVENFUSUINP-UHFFFAOYSA-N
XLogP1.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-3-(pentylamino)butanoic acid
CID 82350428
4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82350432
3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid
CID 82350617
3-(diphosphanylamino)-4-(4-methylphenyl)butanoic acid
CID 90337933
3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350647
N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)acetamide
CID 4080384
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid
CID 82350519
N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)propanamide
CID 110755343
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
4-(2,3-dihydro-1H-inden-5-yl)-3-(pentylamino)butanoic acid
CID 82350813
ethyl 3-(ethylamino)-4-(4-methylphenyl)butanoate
CID 82351703

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid (CID 82350440) is 3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid is Cc1ccc(CC(CC(=O)O)NCCCN(C)C)cc1.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid?
The InChIKey is JJAVVENFUSUINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13-5-7-14(8-6-13)11-15(12-16(19)20)17-9-4-10-18(2)3/h5-8,15,17H,4,9-12H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid?
3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid has a molecular weight of 278.40 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 82350440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).