4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline

C16H18N2O3 — CID 29053395

IUPAC4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
SMILESCCc1ccc(NCc2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O3/c1-3-12-4-7-14(8-5-12)17-11-13-6-9-16(21-2)15(10-13)18(19)20/h4-10,17H,3,11H2,1-2H3
InChIKeySJCIRGQSAWSWCP-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.78
Rot. Bonds6

About 4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline

4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline (PubChem CID 29053395) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
PubChem CID29053395
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
SMILESCCc1ccc(NCc2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O3/c1-3-12-4-7-14(8-5-12)17-11-13-6-9-16(21-2)15(10-13)18(19)20/h4-10,17H,3,11H2,1-2H3
InChIKeySJCIRGQSAWSWCP-UHFFFAOYSA-N
XLogP3.78
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.78
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

3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline
CID 91674488
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236732
2-cyclopropyl-N-[(4-methoxy-3-nitrophenyl)methyl]propan-2-amine
CID 103700101
5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol
CID 43790689
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline
CID 126187480
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 75385107

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
The IUPAC name of 4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline (CID 29053395) is 4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline is CCc1ccc(NCc2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
The InChIKey is SJCIRGQSAWSWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-12-4-7-14(8-5-12)17-11-13-6-9-16(21-2)15(10-13)18(19)20/h4-10,17H,3,11H2,1-2H3.
What are the key properties of 4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline has a molecular weight of 286.33 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 29053395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).