N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline

C15H16N2O3 — CID 47264174

IUPACN-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
SMILESCOc1cccc(CNc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C15H16N2O3/c1-11-8-13(6-7-15(11)17(18)19)16-10-12-4-3-5-14(9-12)20-2/h3-9,16H,10H2,1-2H3
InChIKeyLQZFZYSSYUHEPE-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.52
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline

N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline (PubChem CID 47264174) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
PubChem CID47264174
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
SMILESCOc1cccc(CNc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C15H16N2O3/c1-11-8-13(6-7-15(11)17(18)19)16-10-12-4-3-5-14(9-12)20-2/h3-9,16H,10H2,1-2H3
InChIKeyLQZFZYSSYUHEPE-UHFFFAOYSA-N
XLogP3.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.52
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

1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749024
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 17367859
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
N-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-4-nitroaniline
CID 47279209
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline (CID 47264174) is N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline is COc1cccc(CNc2ccc([N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline?
The InChIKey is LQZFZYSSYUHEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11-8-13(6-7-15(11)17(18)19)16-10-12-4-3-5-14(9-12)20-2/h3-9,16H,10H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline?
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline has a molecular weight of 272.30 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline is sourced from PubChem (CID 47264174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).