[2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate

C14H15N3O2 — CID 57138874

IUPAC[2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate
SMILESCC(=O)Oc1ccc(NCc2cccnc2)cc1N
InChIInChI=1S/C14H15N3O2/c1-10(18)19-14-5-4-12(7-13(14)15)17-9-11-3-2-6-16-8-11/h2-8,17H,9,15H2,1H3
InChIKeyCNYMTJSRCSCBSR-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.20
Rot. Bonds4

About [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate

[2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate (PubChem CID 57138874) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate.

Molecular Properties

Compound Name[2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate
PubChem CID57138874
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name[2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate
SMILESCC(=O)Oc1ccc(NCc2cccnc2)cc1N
InChIInChI=1S/C14H15N3O2/c1-10(18)19-14-5-4-12(7-13(14)15)17-9-11-3-2-6-16-8-11/h2-8,17H,9,15H2,1H3
InChIKeyCNYMTJSRCSCBSR-UHFFFAOYSA-N
XLogP2.20
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate 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

2-ethoxy-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine
CID 55232938
2-amino-N-methyl-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 80645584
[2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate
CID 54206800
2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one
CID 95463721
methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate
CID 66008856
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
methyl 2-methyl-2-[4-(pyridin-3-ylmethylamino)phenyl]propanoate
CID 75500018
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
3-bromo-4-methyl-N-(pyridin-3-ylmethyl)aniline
CID 39375964
5-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191185
1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82258581

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate?
The IUPAC name of [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate (CID 57138874) is [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate.
What is the SMILES notation for [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate?
The canonical SMILES for [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate is CC(=O)Oc1ccc(NCc2cccnc2)cc1N.
What is the InChIKey of [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate?
The InChIKey is CNYMTJSRCSCBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10(18)19-14-5-4-12(7-13(14)15)17-9-11-3-2-6-16-8-11/h2-8,17H,9,15H2,1H3.
What are the key properties of [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate?
[2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate has a molecular weight of 257.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate is sourced from PubChem (CID 57138874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).