N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline

C16H17Cl2NO2 — CID 60790045

IUPACN-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline
SMILESCCOc1cc(NCc2cc(Cl)cc(Cl)c2)ccc1OC
InChIInChI=1S/C16H17Cl2NO2/c1-3-21-16-9-14(4-5-15(16)20-2)19-10-11-6-12(17)8-13(18)7-11/h4-9,19H,3,10H2,1-2H3
InChIKeyRRUASNOOCRHOKW-UHFFFAOYSA-N
MW326.22 g/mol
LogP5.01
Rot. Bonds6

About N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline

N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline (PubChem CID 60790045) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline
PubChem CID60790045
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline
SMILESCCOc1cc(NCc2cc(Cl)cc(Cl)c2)ccc1OC
InChIInChI=1S/C16H17Cl2NO2/c1-3-21-16-9-14(4-5-15(16)20-2)19-10-11-6-12(17)8-13(18)7-11/h4-9,19H,3,10H2,1-2H3
InChIKeyRRUASNOOCRHOKW-UHFFFAOYSA-N
XLogP5.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.22
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[5-[(3,5-dichlorophenyl)methylamino]-2-ethoxyphenyl]methanol
CID 60980596
3-ethoxy-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43729883
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 115761993
N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 43729850
3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66407427
N-[(4-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 114841875
3-ethoxy-4-methoxy-N-[(3-methylphenyl)methyl]aniline
CID 43729859
3-ethoxy-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416311
3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline
CID 63333064
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-3-methoxyaniline
CID 62120757
1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 39423555
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 28615179

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline (CID 60790045) is N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline is CCOc1cc(NCc2cc(Cl)cc(Cl)c2)ccc1OC.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline?
The InChIKey is RRUASNOOCRHOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-3-21-16-9-14(4-5-15(16)20-2)19-10-11-6-12(17)8-13(18)7-11/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline?
N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline has a molecular weight of 326.22 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline is sourced from PubChem (CID 60790045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).