2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid

C16H16N2O3 — CID 70089675

IUPAC2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid
SMILESNCc1cccc(C(=O)c2cccc(NCC(=O)O)c2)c1
InChIInChI=1S/C16H16N2O3/c17-9-11-3-1-4-12(7-11)16(21)13-5-2-6-14(8-13)18-10-15(19)20/h1-8,18H,9-10,17H2,(H,19,20)
InChIKeyKSCOWDSIACWDEP-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.87
Rot. Bonds6

About 2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid

2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid (PubChem CID 70089675) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid
PubChem CID70089675
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid
SMILESNCc1cccc(C(=O)c2cccc(NCC(=O)O)c2)c1
InChIInChI=1S/C16H16N2O3/c17-9-11-3-1-4-12(7-11)16(21)13-5-2-6-14(8-13)18-10-15(19)20/h1-8,18H,9-10,17H2,(H,19,20)
InChIKeyKSCOWDSIACWDEP-UHFFFAOYSA-N
XLogP1.87
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(aminomethyl)anilino]-N-methylacetamide
CID 144916665
3-(aminomethyl)-N-(3-carbamoylphenyl)benzamide
CID 102978279
2-(3-benzoylanilino)-1-(4-chlorophenyl)ethanone
CID 110823607
2-anilinoacetic acid;hydrazine
CID 67393863
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
[3-(aminomethyl)phenyl]-(4-propylphenyl)methanone
CID 116917494
2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid
CID 70207742
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
methyl 3-[3-(aminomethyl)anilino]benzoate
CID 117027328
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
3-phenylbenzamide;(3-phenylphenyl)methanamine;dihydrochloride
CID 154810020

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid?
The IUPAC name of 2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid (CID 70089675) is 2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid is NCc1cccc(C(=O)c2cccc(NCC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid?
The InChIKey is KSCOWDSIACWDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-9-11-3-1-4-12(7-11)16(21)13-5-2-6-14(8-13)18-10-15(19)20/h1-8,18H,9-10,17H2,(H,19,20).
What are the key properties of 2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid?
2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid has a molecular weight of 284.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid is sourced from PubChem (CID 70089675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).