3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline

C15H15ClN2O3 — CID 82865358

IUPAC3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
SMILESCCOc1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C15H15ClN2O3/c1-2-21-13-6-3-11(4-7-13)10-17-12-5-8-15(18(19)20)14(16)9-12/h3-9,17H,2,10H2,1H3
InChIKeyMUPZTKGHKJUHBL-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.26
Rot. Bonds6

About 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline

3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline (PubChem CID 82865358) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
PubChem CID82865358
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
SMILESCCOc1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C15H15ClN2O3/c1-2-21-13-6-3-11(4-7-13)10-17-12-5-8-15(18(19)20)14(16)9-12/h3-9,17H,2,10H2,1H3
InChIKeyMUPZTKGHKJUHBL-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

3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol
CID 107741009
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline
CID 102911732
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline?
The IUPAC name of 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline (CID 82865358) is 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline is CCOc1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline?
The InChIKey is MUPZTKGHKJUHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-21-13-6-3-11(4-7-13)10-17-12-5-8-15(18(19)20)14(16)9-12/h3-9,17H,2,10H2,1H3.
What are the key properties of 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline?
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-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 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 82865358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).