N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline

C13H13N3O3 — CID 66623516

IUPACN-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline
SMILESCNc1ccc(OCc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-14-12-3-2-11(8-13(12)16(17)18)19-9-10-4-6-15-7-5-10/h2-8,14H,9H2,1H3
InChIKeySYCNKDHKOZFVMA-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.61
Rot. Bonds5

About N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline

N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline (PubChem CID 66623516) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline
PubChem CID66623516
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline
SMILESCNc1ccc(OCc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-14-12-3-2-11(8-13(12)16(17)18)19-9-10-4-6-15-7-5-10/h2-8,14H,9H2,1H3
InChIKeySYCNKDHKOZFVMA-UHFFFAOYSA-N
XLogP2.61
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63486562
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline
CID 166786757
5-[(4-methoxy-3-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 103202259
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
4-(methylamino)-3-nitrophenol
CID 22832045
N-methyl-4-[(3-nitrophenoxy)methyl]pyridin-2-amine
CID 55075198
1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one
CID 158043851
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63273444
3-[(3-fluoro-4-nitrophenoxy)methyl]pyridine
CID 22010197

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline?
The IUPAC name of N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline (CID 66623516) is N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline.
What is the SMILES notation for N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline?
The canonical SMILES for N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline is CNc1ccc(OCc2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline?
The InChIKey is SYCNKDHKOZFVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-14-12-3-2-11(8-13(12)16(17)18)19-9-10-4-6-15-7-5-10/h2-8,14H,9H2,1H3.
What are the key properties of N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline?
N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline has a molecular weight of 259.26 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline is sourced from PubChem (CID 66623516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).