4-amino-4-(3-aminophenyl)butanoic acid

C10H14N2O2 — CID 55296717

IUPAC4-amino-4-(3-aminophenyl)butanoic acid
SMILESNc1cccc(C(N)CCC(=O)O)c1
InChIInChI=1S/C10H14N2O2/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6,9H,4-5,11-12H2,(H,13,14)
InChIKeyKKJGTYMGTIJISU-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.13
Rot. Bonds4

About 4-amino-4-(3-aminophenyl)butanoic acid

4-amino-4-(3-aminophenyl)butanoic acid (PubChem CID 55296717) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-amino-4-(3-aminophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-aminophenyl)butanoic acid
PubChem CID55296717
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name4-amino-4-(3-aminophenyl)butanoic acid
SMILESNc1cccc(C(N)CCC(=O)O)c1
InChIInChI=1S/C10H14N2O2/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6,9H,4-5,11-12H2,(H,13,14)
InChIKeyKKJGTYMGTIJISU-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
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-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
CID 117323405
4-amino-4-[3-(fluoromethyl)phenyl]butanoic acid
CID 117301395
4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359454
4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid
CID 117407129
4-amino-4-(5-amino-3-pyridinyl)butanoic acid
CID 55269479
4-amino-4-(3-cyclopentylphenyl)butanoic acid
CID 117371345
(2S)-2-amino-2-(3-aminophenyl)ethanol
CID 66513825
(4R)-4-amino-5-(3-aminophenyl)pentanoic acid
CID 66644797
4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
CID 117490854
4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid
CID 117447899
4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid
CID 117407041
3-(3-aminophenyl)-1-phenylpropan-1-ol
CID 12932006

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-aminophenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-aminophenyl)butanoic acid (CID 55296717) is 4-amino-4-(3-aminophenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-aminophenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-aminophenyl)butanoic acid is Nc1cccc(C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-4-(3-aminophenyl)butanoic acid?
The InChIKey is KKJGTYMGTIJISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6,9H,4-5,11-12H2,(H,13,14).
What are the key properties of 4-amino-4-(3-aminophenyl)butanoic acid?
4-amino-4-(3-aminophenyl)butanoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-aminophenyl)butanoic acid is sourced from PubChem (CID 55296717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).