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

C15H15ClN2O3 — CID 60872179

IUPAC4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
SMILESCCOc1cccc(CNc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15ClN2O3/c1-2-21-13-5-3-4-11(8-13)10-17-12-6-7-14(16)15(9-12)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyLWQYUIAOKAYWOO-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.26
Rot. Bonds6

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

4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline (PubChem CID 60872179) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
PubChem CID60872179
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
SMILESCCOc1cccc(CNc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15ClN2O3/c1-2-21-13-5-3-4-11(8-13)10-17-12-6-7-14(16)15(9-12)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyLWQYUIAOKAYWOO-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-[(3-ethoxyphenyl)methyl]-6-nitropyridin-3-amine
CID 60964362
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
CID 82865358
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126211449
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
2-chloro-4-[(3-ethoxyphenyl)methylamino]benzamide
CID 60874084
N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
CID 63671461
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline (CID 60872179) is 4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline is CCOc1cccc(CNc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline?
The InChIKey is LWQYUIAOKAYWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-21-13-5-3-4-11(8-13)10-17-12-6-7-14(16)15(9-12)18(19)20/h3-9,17H,2,10H2,1H3.
What are the key properties of 4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline?
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-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-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 60872179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).