benzoic acid;pyridin-2-ylmethanamine

C20H20N2O4 — CID 174853038

IUPACbenzoic acid;pyridin-2-ylmethanamine
SMILESNCc1ccccn1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C6H8N2/c2*8-7(9)6-4-2-1-3-5-6;7-5-6-3-1-2-4-8-6/h2*1-5H,(H,8,9);1-4H,5,7H2
InChIKeyKDOQLMNFVWFLLE-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.31
Rot. Bonds3

About benzoic acid;pyridin-2-ylmethanamine

benzoic acid;pyridin-2-ylmethanamine (PubChem CID 174853038) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is benzoic acid;pyridin-2-ylmethanamine.

Molecular Properties

Compound Namebenzoic acid;pyridin-2-ylmethanamine
PubChem CID174853038
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namebenzoic acid;pyridin-2-ylmethanamine
SMILESNCc1ccccn1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C6H8N2/c2*8-7(9)6-4-2-1-3-5-6;7-5-6-3-1-2-4-8-6/h2*1-5H,(H,8,9);1-4H,5,7H2
InChIKeyKDOQLMNFVWFLLE-UHFFFAOYSA-N
XLogP3.31
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzoic acid;pyridin-2-ylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;pyridin-2-ylmethanamine
CID 90791011
2-ethylpropanedioic acid;platinum;pyridin-2-ylmethanamine
CID 11980320
2-oxoacetic acid;platinum(2+);pyridin-2-ylmethanamine;azide
CID 160801912
benzoic acid;pyridine-2-carboxamide
CID 67821051
1-phenyl-2-pyridin-2-ylethanone;hydrochloride
CID 22758250
4-(pyridin-2-ylmethoxymethyl)benzoic acid
CID 83213493
benzoic acid;methanol
CID 67901482
pyridin-2-ylmethanamine;ruthenium;bis(triphenylphosphane)
CID 11513273
CID 131857449
CID 131857449
CID 59434890
CID 59434890
3-pyridin-2-ylpropyl benzoate
CID 13206388
benzoic acid;methanamine
CID 158244769

Frequently Asked Questions

What is the IUPAC name of benzoic acid;pyridin-2-ylmethanamine?
The IUPAC name of benzoic acid;pyridin-2-ylmethanamine (CID 174853038) is benzoic acid;pyridin-2-ylmethanamine.
What is the SMILES notation for benzoic acid;pyridin-2-ylmethanamine?
The canonical SMILES for benzoic acid;pyridin-2-ylmethanamine is NCc1ccccn1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;pyridin-2-ylmethanamine?
The InChIKey is KDOQLMNFVWFLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C6H8N2/c2*8-7(9)6-4-2-1-3-5-6;7-5-6-3-1-2-4-8-6/h2*1-5H,(H,8,9);1-4H,5,7H2.
What are the key properties of benzoic acid;pyridin-2-ylmethanamine?
benzoic acid;pyridin-2-ylmethanamine has a molecular weight of 352.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;pyridin-2-ylmethanamine is sourced from PubChem (CID 174853038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).