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

C21H21N3O4 — CID 118717600

IUPACN-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
SMILESCOc1cc(CNCc2ccncc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O4/c1-27-21-12-18(14-23-13-16-8-10-22-11-9-16)4-7-20(21)28-15-17-2-5-19(6-3-17)24(25)26/h2-12,23H,13-15H2,1H3
InChIKeyMRPBPXPCBNOBOB-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.87
Rot. Bonds9

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

N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine (PubChem CID 118717600) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
PubChem CID118717600
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
SMILESCOc1cc(CNCc2ccncc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O4/c1-27-21-12-18(14-23-13-16-8-10-22-11-9-16)4-7-20(21)28-15-17-2-5-19(6-3-17)24(25)26/h2-12,23H,13-15H2,1H3
InChIKeyMRPBPXPCBNOBOB-UHFFFAOYSA-N
XLogP3.87
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-((6-chloropyridin-3-yl)methoxy)-3-methoxybenzyl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 4719406
SBE13 hydrochloride
CID 11948807
6,7-Dimethoxy-3-(4-nitro-phenyl)-quinoline
CID 11722903
5-(3,4-Dimethoxyphenyl)-4-[(4-methylphenyl)amino]pyridine-3-carbonitrile
CID 24858083
4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline
CID 44562336
(3,4-Dimethoxy-benzyl)-pyridin-4-ylmethyl-amine hydrochloride
CID 24746772
{3-Ethoxy-4-[(5-nitropyridin-2-yl)oxy]benzylidene}propanedinitrile
CID 1088749
(E)-3-[3-Methoxy-4-(5-nitro-pyridin-2-yloxy)-phenyl]-2-phenyl-acrylonitrile
CID 1131420
2-(3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 1618543
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2949886
(4-Allyloxy-3-ethoxy-benzyl)-pyridin-3-ylmethyl-amine
CID 2959099
[4-(4-Chloro-benzyloxy)-3-methoxy-benzyl]-pyridin-4-ylmethyl-amine
CID 3162171

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine (CID 118717600) is N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine is COc1cc(CNCc2ccncc2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is MRPBPXPCBNOBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-21-12-18(14-23-13-16-8-10-22-11-9-16)4-7-20(21)28-15-17-2-5-19(6-3-17)24(25)26/h2-12,23H,13-15H2,1H3.
What are the key properties of N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine?
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 379.42 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 118717600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).