3-(aminomethyl)-4-quinolin-3-ylbenzoic acid

C17H14N2O2 — CID 142468627

IUPAC3-(aminomethyl)-4-quinolin-3-ylbenzoic acid
SMILESNCc1cc(C(=O)O)ccc1-c1cnc2ccccc2c1
InChIInChI=1S/C17H14N2O2/c18-9-13-8-12(17(20)21)5-6-15(13)14-7-11-3-1-2-4-16(11)19-10-14/h1-8,10H,9,18H2,(H,20,21)
InChIKeyNQQRVHHGLYTRDN-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.06
Rot. Bonds3

About 3-(aminomethyl)-4-quinolin-3-ylbenzoic acid

3-(aminomethyl)-4-quinolin-3-ylbenzoic acid (PubChem CID 142468627) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(aminomethyl)-4-quinolin-3-ylbenzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-quinolin-3-ylbenzoic acid
PubChem CID142468627
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-(aminomethyl)-4-quinolin-3-ylbenzoic acid
SMILESNCc1cc(C(=O)O)ccc1-c1cnc2ccccc2c1
InChIInChI=1S/C17H14N2O2/c18-9-13-8-12(17(20)21)5-6-15(13)14-7-11-3-1-2-4-16(11)19-10-14/h1-8,10H,9,18H2,(H,20,21)
InChIKeyNQQRVHHGLYTRDN-UHFFFAOYSA-N
XLogP3.06
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Cinchophen
CID 8593
Pf-05105679
CID 60195662
Carmoxirole
CID 57364
4-Quinolinecarboxylic acid
CID 10243
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
Tetrophan
CID 120171
Isoquinoline-3-carboxylic acid
CID 124656
Quinoline-3-carboxylic acid
CID 80971
3-Methyl-2-phenylquinoline-4-carboxylic acid
CID 673710
6-Methyl-2-phenylquinoline-4-carboxylic acid
CID 698707
2-([1,1'-Biphenyl]-4-yl)quinoline-4-carboxylic Acid
CID 2063288
8-Quinolinecarboxylic acid
CID 66582

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-quinolin-3-ylbenzoic acid?
The IUPAC name of 3-(aminomethyl)-4-quinolin-3-ylbenzoic acid (CID 142468627) is 3-(aminomethyl)-4-quinolin-3-ylbenzoic acid.
What is the SMILES notation for 3-(aminomethyl)-4-quinolin-3-ylbenzoic acid?
The canonical SMILES for 3-(aminomethyl)-4-quinolin-3-ylbenzoic acid is NCc1cc(C(=O)O)ccc1-c1cnc2ccccc2c1.
What is the InChIKey of 3-(aminomethyl)-4-quinolin-3-ylbenzoic acid?
The InChIKey is NQQRVHHGLYTRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c18-9-13-8-12(17(20)21)5-6-15(13)14-7-11-3-1-2-4-16(11)19-10-14/h1-8,10H,9,18H2,(H,20,21).
What are the key properties of 3-(aminomethyl)-4-quinolin-3-ylbenzoic acid?
3-(aminomethyl)-4-quinolin-3-ylbenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-quinolin-3-ylbenzoic acid is sourced from PubChem (CID 142468627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).