3-[4-(2-aminobutyl)phenyl]benzoic acid

C17H19NO2 — CID 170888400

IUPAC3-[4-(2-aminobutyl)phenyl]benzoic acid
SMILESCCC(N)Cc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H19NO2/c1-2-16(18)10-12-6-8-13(9-7-12)14-4-3-5-15(11-14)17(19)20/h3-9,11,16H,2,10,18H2,1H3,(H,19,20)
InChIKeyRRMDGEFJENSEMA-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.33
Rot. Bonds5

About 3-[4-(2-aminobutyl)phenyl]benzoic acid

3-[4-(2-aminobutyl)phenyl]benzoic acid (PubChem CID 170888400) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[4-(2-aminobutyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2-aminobutyl)phenyl]benzoic acid
PubChem CID170888400
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-[4-(2-aminobutyl)phenyl]benzoic acid
SMILESCCC(N)Cc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H19NO2/c1-2-16(18)10-12-6-8-13(9-7-12)14-4-3-5-15(11-14)17(19)20/h3-9,11,16H,2,10,18H2,1H3,(H,19,20)
InChIKeyRRMDGEFJENSEMA-UHFFFAOYSA-N
XLogP3.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-phenylphenyl)butan-2-amine
CID 23591877
3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid
CID 82542556
3-(4-butylphenyl)benzoic acid
CID 2757303
(2R)-3-[4-(3-acetylphenyl)phenyl]-2-aminopropanoic acid;hydrochloride
CID 71685854
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-[4-(1-aminopentan-3-yl)phenyl]benzoic acid
CID 82542554
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472
3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid
CID 82542544
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid
CID 23645387
4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
CID 170892858

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminobutyl)phenyl]benzoic acid?
The IUPAC name of 3-[4-(2-aminobutyl)phenyl]benzoic acid (CID 170888400) is 3-[4-(2-aminobutyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-(2-aminobutyl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-(2-aminobutyl)phenyl]benzoic acid is CCC(N)Cc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-(2-aminobutyl)phenyl]benzoic acid?
The InChIKey is RRMDGEFJENSEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-16(18)10-12-6-8-13(9-7-12)14-4-3-5-15(11-14)17(19)20/h3-9,11,16H,2,10,18H2,1H3,(H,19,20).
What are the key properties of 3-[4-(2-aminobutyl)phenyl]benzoic acid?
3-[4-(2-aminobutyl)phenyl]benzoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminobutyl)phenyl]benzoic acid is sourced from PubChem (CID 170888400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).