N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline

C15H15ClN2O3 — CID 60780960

IUPACN-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
SMILESCCOc1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-2-21-13-6-7-14(15(9-13)18(19)20)17-10-11-4-3-5-12(16)8-11/h3-9,17H,2,10H2,1H3
InChIKeySLLBPJICMKQTTA-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.26
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline

N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline (PubChem CID 60780960) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
PubChem CID60780960
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC NameN-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
SMILESCCOc1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-2-21-13-6-7-14(15(9-13)18(19)20)17-10-11-4-3-5-12(16)8-11/h3-9,17H,2,10H2,1H3
InChIKeySLLBPJICMKQTTA-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410055
4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
CID 63486020
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline
CID 115938093
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline
CID 66411361
2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312482

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline (CID 60780960) is N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline is CCOc1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline?
The InChIKey is SLLBPJICMKQTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-21-13-6-7-14(15(9-13)18(19)20)17-10-11-4-3-5-12(16)8-11/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline?
N-[(3-chlorophenyl)methyl]-4-ethoxy-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 N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline is sourced from PubChem (CID 60780960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).