N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine

C14H15N3O3 — CID 81149981

IUPACN-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
SMILESCOc1cc(CNCc2ccncc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-20-14-7-12(6-13(8-14)17(18)19)10-16-9-11-2-4-15-5-3-11/h2-8,16H,9-10H2,1H3
InChIKeyIZZNMWKIUBFWDF-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.29
Rot. Bonds6

About N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine

N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine (PubChem CID 81149981) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
PubChem CID81149981
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
SMILESCOc1cc(CNCc2ccncc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-20-14-7-12(6-13(8-14)17(18)19)10-16-9-11-2-4-15-5-3-11/h2-8,16H,9-10H2,1H3
InChIKeyIZZNMWKIUBFWDF-UHFFFAOYSA-N
XLogP2.29
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-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

N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106417663
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 81150404
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106046351
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxy-5-nitrophenyl)methanamine
CID 106371265
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine (CID 81149981) is N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine is COc1cc(CNCc2ccncc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is IZZNMWKIUBFWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-20-14-7-12(6-13(8-14)17(18)19)10-16-9-11-2-4-15-5-3-11/h2-8,16H,9-10H2,1H3.
What are the key properties of N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 273.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 81149981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).