4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid

C13H17N3O2 — CID 117370535

IUPAC4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(N2C=NCC2)cc1
InChIInChI=1S/C13H17N3O2/c14-12(5-6-13(17)18)10-1-3-11(4-2-10)16-8-7-15-9-16/h1-4,9,12H,5-8,14H2,(H,17,18)
InChIKeyMKKRUYNXOYDVFP-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.40
Rot. Bonds5

About 4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid

4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid (PubChem CID 117370535) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
PubChem CID117370535
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(N2C=NCC2)cc1
InChIInChI=1S/C13H17N3O2/c14-12(5-6-13(17)18)10-1-3-11(4-2-10)16-8-7-15-9-16/h1-4,9,12H,5-8,14H2,(H,17,18)
InChIKeyMKKRUYNXOYDVFP-UHFFFAOYSA-N
XLogP1.40
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 117410844
4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid
CID 117367766
4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid
CID 117365098
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid
CID 117444269
4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 117470899
4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
CID 117444732
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride
CID 86734599
3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117368028
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid (CID 117370535) is 4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid is NC(CCC(=O)O)c1ccc(N2C=NCC2)cc1.
What is the InChIKey of 4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid?
The InChIKey is MKKRUYNXOYDVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-12(5-6-13(17)18)10-1-3-11(4-2-10)16-8-7-15-9-16/h1-4,9,12H,5-8,14H2,(H,17,18).
What are the key properties of 4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid?
4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 117370535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).