N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline

C23H24N2O3 — CID 18512147

IUPACN-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline
SMILESCOCc1ccc(CN(Cc2ccccc2)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C23H24N2O3/c1-18-22(9-6-10-23(18)25(26)27)24(15-19-7-4-3-5-8-19)16-20-11-13-21(14-12-20)17-28-2/h3-14H,15-17H2,1-2H3
InChIKeyJCHDEAIURALQIY-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.26
Rot. Bonds8

About N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline

N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline (PubChem CID 18512147) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline
PubChem CID18512147
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC NameN-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline
SMILESCOCc1ccc(CN(Cc2ccccc2)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C23H24N2O3/c1-18-22(9-6-10-23(18)25(26)27)24(15-19-7-4-3-5-8-19)16-20-11-13-21(14-12-20)17-28-2/h3-14H,15-17H2,1-2H3
InChIKeyJCHDEAIURALQIY-UHFFFAOYSA-N
XLogP5.26
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
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-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 18512368
N,N-bis(methoxymethyl)-2-nitroaniline
CID 142764651
N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline
CID 18511981
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347
N,N-dibenzyl-3-nitropyridin-4-amine
CID 69170535
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline
CID 23792413
N-methyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 13047995
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564310
N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide
CID 120649508
benzyl (2,6-dinitrophenyl)methanesulfonate
CID 174459116
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline (CID 18512147) is N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline is COCc1ccc(CN(Cc2ccccc2)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline?
The InChIKey is JCHDEAIURALQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-18-22(9-6-10-23(18)25(26)27)24(15-19-7-4-3-5-8-19)16-20-11-13-21(14-12-20)17-28-2/h3-14H,15-17H2,1-2H3.
What are the key properties of N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline?
N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline has a molecular weight of 376.46 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 18512147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).