3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid

C18H21NO2 — CID 82542556

IUPAC3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid
SMILESCC(CCN)Cc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H21NO2/c1-13(9-10-19)11-14-5-7-15(8-6-14)16-3-2-4-17(12-16)18(20)21/h2-8,12-13H,9-11,19H2,1H3,(H,20,21)
InChIKeyBIPOYQQUUXRVNT-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.58
Rot. Bonds6

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

3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid (PubChem CID 82542556) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid
PubChem CID82542556
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid
SMILESCC(CCN)Cc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H21NO2/c1-13(9-10-19)11-14-5-7-15(8-6-14)16-3-2-4-17(12-16)18(20)21/h2-8,12-13H,9-11,19H2,1H3,(H,20,21)
InChIKeyBIPOYQQUUXRVNT-UHFFFAOYSA-N
XLogP3.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid
CID 82542544
3-[4-(2-aminobutyl)phenyl]benzoic acid
CID 170888400
4-[4-(3-fluorophenyl)phenyl]-3-methylbutan-1-amine
CID 82542782
3-[4-(1-aminopentan-3-yl)phenyl]benzoic acid
CID 82542554
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
4-[3-(2-aminoacetyl)phenyl]benzoic acid
CID 170860911
3-(4-butylphenyl)benzoic acid
CID 2757303
(2R)-3-[4-(3-acetylphenyl)phenyl]-2-aminopropanoic acid;hydrochloride
CID 71685854
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid?
The IUPAC name of 3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid (CID 82542556) is 3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid is CC(CCN)Cc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid?
The InChIKey is BIPOYQQUUXRVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13(9-10-19)11-14-5-7-15(8-6-14)16-3-2-4-17(12-16)18(20)21/h2-8,12-13H,9-11,19H2,1H3,(H,20,21).
What are the key properties of 3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid?
3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid is sourced from PubChem (CID 82542556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).