4,4-bis(2-aminophenyl)butanoic acid

C16H18N2O2 — CID 139607855

IUPAC4,4-bis(2-aminophenyl)butanoic acid
SMILESNc1ccccc1C(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C16H18N2O2/c17-14-7-3-1-5-12(14)11(9-10-16(19)20)13-6-2-4-8-15(13)18/h1-8,11H,9-10,17-18H2,(H,19,20)
InChIKeyNAJDBDZAYHSBOL-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.85
Rot. Bonds5

About 4,4-bis(2-aminophenyl)butanoic acid

4,4-bis(2-aminophenyl)butanoic acid (PubChem CID 139607855) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4,4-bis(2-aminophenyl)butanoic acid.

Molecular Properties

Compound Name4,4-bis(2-aminophenyl)butanoic acid
PubChem CID139607855
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4,4-bis(2-aminophenyl)butanoic acid
SMILESNc1ccccc1C(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C16H18N2O2/c17-14-7-3-1-5-12(14)11(9-10-16(19)20)13-6-2-4-8-15(13)18/h1-8,11H,9-10,17-18H2,(H,19,20)
InChIKeyNAJDBDZAYHSBOL-UHFFFAOYSA-N
XLogP2.85
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.85
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-(2-aminophenyl)butanoic acid
CID 55297082
acetic acid;(3R)-3-(2-aminophenyl)butanoic acid
CID 67106940
4-(2-aminophenyl)-N-methylpentanamide
CID 143020696
(1S,2S)-1,2-bis(2-aminophenyl)ethane-1,2-diol
CID 166060261
4-(2-amino-3-chlorophenyl)-4-hydroxybutanoic acid
CID 105487348
3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134658028
benzene-1,2-diamine;carbonic acid
CID 22256139
benzene-1,2-diamine;propanoic acid
CID 158630762
2-(2-aminophenyl)-4-oxobutanoic acid
CID 54229707
(2S)-2-(2-aminophenyl)-2-hydroxyacetamide
CID 146668263
5-(2-aminophenyl)-5-oxopentanoic acid
CID 14382100
5-(2-aminophenyl)-4-oxopentanoic acid
CID 161359618

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-aminophenyl)butanoic acid?
The IUPAC name of 4,4-bis(2-aminophenyl)butanoic acid (CID 139607855) is 4,4-bis(2-aminophenyl)butanoic acid.
What is the SMILES notation for 4,4-bis(2-aminophenyl)butanoic acid?
The canonical SMILES for 4,4-bis(2-aminophenyl)butanoic acid is Nc1ccccc1C(CCC(=O)O)c1ccccc1N.
What is the InChIKey of 4,4-bis(2-aminophenyl)butanoic acid?
The InChIKey is NAJDBDZAYHSBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-14-7-3-1-5-12(14)11(9-10-16(19)20)13-6-2-4-8-15(13)18/h1-8,11H,9-10,17-18H2,(H,19,20).
What are the key properties of 4,4-bis(2-aminophenyl)butanoic acid?
4,4-bis(2-aminophenyl)butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-aminophenyl)butanoic acid is sourced from PubChem (CID 139607855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).