2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid

C14H22N2O2 — CID 54880652

IUPAC2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid
SMILESCCCNC(C)(C(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H22N2O2/c1-5-10-15-14(2,13(17)18)11-6-8-12(9-7-11)16(3)4/h6-9,15H,5,10H2,1-4H3,(H,17,18)
InChIKeyHLSSCMKGCGAKLP-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.05
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid

2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid (PubChem CID 54880652) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid
PubChem CID54880652
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid
SMILESCCCNC(C)(C(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H22N2O2/c1-5-10-15-14(2,13(17)18)11-6-8-12(9-7-11)16(3)4/h6-9,15H,5,10H2,1-4H3,(H,17,18)
InChIKeyHLSSCMKGCGAKLP-UHFFFAOYSA-N
XLogP2.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043
2-(butan-2-ylamino)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 54908415
2-[2-(dimethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]propanamide
CID 60995360
methyl 2-[4-(dimethylamino)phenyl]-2-(methylamino)propanoate
CID 54880686
2-[2-(diethylamino)ethylamino]-2-(4-methylphenyl)propanoic acid
CID 60994645
2-(diethylamino)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 54880722
2-(butylamino)-2-pyridin-4-ylpropanoic acid
CID 114988882
2-(4-phenylphenyl)-2-(propylamino)propanamide
CID 60795385
2-[2-(diethylamino)ethylamino]-2-(4-methoxyphenyl)propanoic acid
CID 60994370
2-(4-bromophenyl)-2-(propylamino)propanamide
CID 60795515
2-(4-ethylphenyl)-2-(2-methoxyethylamino)propanoic acid
CID 55070744
ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
CID 62365825

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid (CID 54880652) is 2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid is CCCNC(C)(C(=O)O)c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid?
The InChIKey is HLSSCMKGCGAKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-10-15-14(2,13(17)18)11-6-8-12(9-7-11)16(3)4/h6-9,15H,5,10H2,1-4H3,(H,17,18).
What are the key properties of 2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid?
2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid is sourced from PubChem (CID 54880652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).