4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline

C15H15ClN2O3 — CID 63486020

IUPAC4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
SMILESCCNc1ccc(COc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O3/c1-2-17-14-7-6-11(8-15(14)18(19)20)10-21-13-5-3-4-12(16)9-13/h3-9,17H,2,10H2,1H3
InChIKeyVBWZOEGLQNYKGS-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.26
Rot. Bonds6

About 4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline

4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline (PubChem CID 63486020) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
PubChem CID63486020
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
SMILESCCNc1ccc(COc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O3/c1-2-17-14-7-6-11(8-15(14)18(19)20)10-21-13-5-3-4-12(16)9-13/h3-9,17H,2,10H2,1H3
InChIKeyVBWZOEGLQNYKGS-UHFFFAOYSA-N
XLogP4.26
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.26
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-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline
CID 63485679
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63486562
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
5-[(3-chlorophenoxy)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 19446107
[4-[(4-chloro-3-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 62246559
N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline
CID 62189425

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline?
The IUPAC name of 4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline (CID 63486020) is 4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline.
What is the SMILES notation for 4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline?
The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline is CCNc1ccc(COc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline?
The InChIKey is VBWZOEGLQNYKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-17-14-7-6-11(8-15(14)18(19)20)10-21-13-5-3-4-12(16)9-13/h3-9,17H,2,10H2,1H3.
What are the key properties of 4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline?
4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline has a molecular weight of 306.75 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline is sourced from PubChem (CID 63486020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).