4-(3,5-diaminophenyl)butanoic acid

C10H14N2O2 — CID 151286992

IUPAC4-(3,5-diaminophenyl)butanoic acid
SMILESNc1cc(N)cc(CCCC(=O)O)c1
InChIInChI=1S/C10H14N2O2/c11-8-4-7(5-9(12)6-8)2-1-3-10(13)14/h4-6H,1-3,11-12H2,(H,13,14)
InChIKeyNZPLUXSDBHXQJP-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.26
Rot. Bonds4

About 4-(3,5-diaminophenyl)butanoic acid

4-(3,5-diaminophenyl)butanoic acid (PubChem CID 151286992) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-(3,5-diaminophenyl)butanoic acid.

Molecular Properties

Compound Name4-(3,5-diaminophenyl)butanoic acid
PubChem CID151286992
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name4-(3,5-diaminophenyl)butanoic acid
SMILESNc1cc(N)cc(CCCC(=O)O)c1
InChIInChI=1S/C10H14N2O2/c11-8-4-7(5-9(12)6-8)2-1-3-10(13)14/h4-6H,1-3,11-12H2,(H,13,14)
InChIKeyNZPLUXSDBHXQJP-UHFFFAOYSA-N
XLogP1.26
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
CID 117297452
4-pyren-2-ylbutanoic acid
CID 13113907
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
4-(3-tert-butyl-5-methylphenyl)butanoic acid
CID 56976485
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diaminophenyl)butanoic acid?
The IUPAC name of 4-(3,5-diaminophenyl)butanoic acid (CID 151286992) is 4-(3,5-diaminophenyl)butanoic acid.
What is the SMILES notation for 4-(3,5-diaminophenyl)butanoic acid?
The canonical SMILES for 4-(3,5-diaminophenyl)butanoic acid is Nc1cc(N)cc(CCCC(=O)O)c1.
What is the InChIKey of 4-(3,5-diaminophenyl)butanoic acid?
The InChIKey is NZPLUXSDBHXQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c11-8-4-7(5-9(12)6-8)2-1-3-10(13)14/h4-6H,1-3,11-12H2,(H,13,14).
What are the key properties of 4-(3,5-diaminophenyl)butanoic acid?
4-(3,5-diaminophenyl)butanoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diaminophenyl)butanoic acid is sourced from PubChem (CID 151286992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).