N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline

C14H15N3O3 — CID 62912632

IUPACN-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline
SMILESCOc1ncccc1CNc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-10-5-6-12(8-13(10)17(18)19)16-9-11-4-3-7-15-14(11)20-2/h3-8,16H,9H2,1-2H3
InChIKeyFPUJTQJRPRJKTC-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.92
Rot. Bonds5

About N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline

N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline (PubChem CID 62912632) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline
PubChem CID62912632
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline
SMILESCOc1ncccc1CNc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-10-5-6-12(8-13(10)17(18)19)16-9-11-4-3-7-15-14(11)20-2/h3-8,16H,9H2,1-2H3
InChIKeyFPUJTQJRPRJKTC-UHFFFAOYSA-N
XLogP2.92
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.92
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'}

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Related Compounds

1-N-[(2-methoxy-3-pyridinyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378060
5-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 79034228
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol
CID 43718257
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 62102245
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
CID 43718277
N-[(2-methoxy-3-pyridinyl)methyl]-5-nitro-1,3-thiazol-2-amine
CID 102770482
3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine
CID 79535598

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline (CID 62912632) is N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline is COc1ncccc1CNc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline?
The InChIKey is FPUJTQJRPRJKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10-5-6-12(8-13(10)17(18)19)16-9-11-4-3-7-15-14(11)20-2/h3-8,16H,9H2,1-2H3.
What are the key properties of N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline?
N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline has a molecular weight of 273.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline is sourced from PubChem (CID 62912632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).