3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid

C19H23NO2 — CID 82542544

IUPAC3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid
SMILESCC(CCN)CCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H23NO2/c1-14(11-12-20)5-6-15-7-9-16(10-8-15)17-3-2-4-18(13-17)19(21)22/h2-4,7-10,13-14H,5-6,11-12,20H2,1H3,(H,21,22)
InChIKeyRQWVOUYIZWGBRL-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.97
Rot. Bonds7

About 3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid

3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid (PubChem CID 82542544) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid
PubChem CID82542544
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid
SMILESCC(CCN)CCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H23NO2/c1-14(11-12-20)5-6-15-7-9-16(10-8-15)17-3-2-4-18(13-17)19(21)22/h2-4,7-10,13-14H,5-6,11-12,20H2,1H3,(H,21,22)
InChIKeyRQWVOUYIZWGBRL-UHFFFAOYSA-N
XLogP3.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(4-amino-2-methylbutyl)phenyl]benzoic acid
CID 82542556
5-[4-(3-fluorophenyl)phenyl]-3-methylpentan-1-amine
CID 82542776
4-[3-(5-amino-3-methylpentyl)phenyl]phenol
CID 82542822
3-[4-(1-aminopentan-3-yl)phenyl]benzoic acid
CID 82542554
3-(4-butylphenyl)benzoic acid
CID 2757303
3-[4-(2-aminobutyl)phenyl]benzoic acid
CID 170888400
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid
CID 174324982
3-(4-carboxyphenyl)benzoic acid
CID 11550488
5-(4-benzylphenyl)-3-methylpentan-1-amine
CID 65305469
3-(4-chlorophenyl)benzoic acid
CID 2757419
5-[3-(3-fluorophenyl)phenyl]-3-methylpentan-1-amine
CID 82542777

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid?
The IUPAC name of 3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid (CID 82542544) is 3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid is CC(CCN)CCc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid?
The InChIKey is RQWVOUYIZWGBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-14(11-12-20)5-6-15-7-9-16(10-8-15)17-3-2-4-18(13-17)19(21)22/h2-4,7-10,13-14H,5-6,11-12,20H2,1H3,(H,21,22).
What are the key properties of 3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid?
3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid is sourced from PubChem (CID 82542544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).