4-[1-(3-aminophenyl)propan-2-yl]benzoic acid

C16H17NO2 — CID 67036774

IUPAC4-[1-(3-aminophenyl)propan-2-yl]benzoic acid
SMILESCC(Cc1cccc(N)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17NO2/c1-11(9-12-3-2-4-15(17)10-12)13-5-7-14(8-6-13)16(18)19/h2-8,10-11H,9,17H2,1H3,(H,18,19)
InChIKeyBXTRJVNZNYFHLS-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.31
Rot. Bonds4

About 4-[1-(3-aminophenyl)propan-2-yl]benzoic acid

4-[1-(3-aminophenyl)propan-2-yl]benzoic acid (PubChem CID 67036774) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[1-(3-aminophenyl)propan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-aminophenyl)propan-2-yl]benzoic acid
PubChem CID67036774
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-[1-(3-aminophenyl)propan-2-yl]benzoic acid
SMILESCC(Cc1cccc(N)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17NO2/c1-11(9-12-3-2-4-15(17)10-12)13-5-7-14(8-6-13)16(18)19/h2-8,10-11H,9,17H2,1H3,(H,18,19)
InChIKeyBXTRJVNZNYFHLS-UHFFFAOYSA-N
XLogP3.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
4-[1-[3-[2-(4-aminophenyl)propyl]phenyl]propan-2-yl]aniline;4-[1-[4-[2-(4-aminophenyl)propyl]phenyl]propan-2-yl]aniline
CID 67706104
3-[2-(4-aminophenyl)propyl]phenol
CID 70385210
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
3-[4-[2-[4-(3-aminophenoxy)phenyl]propyl]phenoxy]aniline
CID 18363747
2-(3-aminophenyl)-1-(4-methylphenyl)ethanone
CID 116577086
4-[(2R)-2-(3-aminophenyl)propyl]phenol
CID 174733885
1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
CID 150594830
2-acetyloxy-3-(3-aminophenyl)propanoic acid
CID 18405431
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-(2-nitropropyl)aniline
CID 11629694

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminophenyl)propan-2-yl]benzoic acid?
The IUPAC name of 4-[1-(3-aminophenyl)propan-2-yl]benzoic acid (CID 67036774) is 4-[1-(3-aminophenyl)propan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-aminophenyl)propan-2-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-aminophenyl)propan-2-yl]benzoic acid is CC(Cc1cccc(N)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(3-aminophenyl)propan-2-yl]benzoic acid?
The InChIKey is BXTRJVNZNYFHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11(9-12-3-2-4-15(17)10-12)13-5-7-14(8-6-13)16(18)19/h2-8,10-11H,9,17H2,1H3,(H,18,19).
What are the key properties of 4-[1-(3-aminophenyl)propan-2-yl]benzoic acid?
4-[1-(3-aminophenyl)propan-2-yl]benzoic acid has a molecular weight of 255.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-aminophenyl)propan-2-yl]benzoic acid is sourced from PubChem (CID 67036774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).