N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline

C15H16N2O3 — CID 66836115

IUPACN-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline
SMILESCOCc1cc([N+](=O)[O-])ccc1CNc1ccccc1
InChIInChI=1S/C15H16N2O3/c1-20-11-13-9-15(17(18)19)8-7-12(13)10-16-14-5-3-2-4-6-14/h2-9,16H,10-11H2,1H3
InChIKeySASYWCAGBRFXLD-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.35
Rot. Bonds6

About N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline

N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline (PubChem CID 66836115) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline
PubChem CID66836115
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC NameN-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline
SMILESCOCc1cc([N+](=O)[O-])ccc1CNc1ccccc1
InChIInChI=1S/C15H16N2O3/c1-20-11-13-9-15(17(18)19)8-7-12(13)10-16-14-5-3-2-4-6-14/h2-9,16H,10-11H2,1H3
InChIKeySASYWCAGBRFXLD-UHFFFAOYSA-N
XLogP3.35
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
CID 133340690
N-[2-(methoxymethyl)-4-nitrophenyl]benzenesulfonamide
CID 122158378
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126118215
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
CID 133331294
N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline
CID 112798558
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
3-[(2-chloro-5-nitrophenyl)methylamino]phenol
CID 43462347
2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
CID 133375365
2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline
CID 133341357

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline?
The IUPAC name of N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline (CID 66836115) is N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline.
What is the SMILES notation for N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline?
The canonical SMILES for N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline is COCc1cc([N+](=O)[O-])ccc1CNc1ccccc1.
What is the InChIKey of N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline?
The InChIKey is SASYWCAGBRFXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-20-11-13-9-15(17(18)19)8-7-12(13)10-16-14-5-3-2-4-6-14/h2-9,16H,10-11H2,1H3.
What are the key properties of N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline?
N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline has a molecular weight of 272.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline is sourced from PubChem (CID 66836115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).