3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine

C16H18Cl2N2O — CID 80726509

IUPAC3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(NC(C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H18Cl2N2O/c1-3-21-14-8-12(19)7-13(9-14)20-10(2)15-5-4-11(17)6-16(15)18/h4-10,20H,3,19H2,1-2H3
InChIKeyIFODKUJFWZDEGB-UHFFFAOYSA-N
MW325.24 g/mol
LogP5.15
Rot. Bonds5

About 3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine

3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine (PubChem CID 80726509) has the molecular formula C16H18Cl2N2O and a molecular weight of 325.24 g/mol. Its IUPAC name is 3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine
PubChem CID80726509
Molecular FormulaC16H18Cl2N2O
Molecular Weight325.24 g/mol
Exact Mass324.08
IUPAC Name3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(NC(C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H18Cl2N2O/c1-3-21-14-8-12(19)7-13(9-14)20-10(2)15-5-4-11(17)6-16(15)18/h4-10,20H,3,19H2,1-2H3
InChIKeyIFODKUJFWZDEGB-UHFFFAOYSA-N
XLogP5.15
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.24
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43099454
N-[1-(2,4-dichlorophenyl)ethyl]-4-ethoxy-2-methylaniline
CID 63451092
N-[1-(2,4-dichlorophenyl)ethyl]-4-propan-2-ylaniline
CID 43102770
3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80740146
N-[1-(2-chlorophenyl)ethyl]-3-ethoxyaniline
CID 54864881
2-(3-amino-5-ethoxyanilino)-3-methylbutanamide
CID 114176141
4-chloro-2-[1-(4-ethoxyanilino)ethyl]phenol
CID 2948111
N-[1-(2,4-dichlorophenyl)ethyl]-2-ethoxypyridin-3-amine
CID 43706442
3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine
CID 80722933
N-[1-(2,4-dichlorophenyl)ethyl]thiophen-3-amine
CID 66351684
1-N-[1-(2,4-dichlorophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115375945
3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine
CID 104725826

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine (CID 80726509) is 3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine is CCOc1cc(N)cc(NC(C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine?
The InChIKey is IFODKUJFWZDEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O/c1-3-21-14-8-12(19)7-13(9-14)20-10(2)15-5-4-11(17)6-16(15)18/h4-10,20H,3,19H2,1-2H3.
What are the key properties of 3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine?
3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine has a molecular weight of 325.24 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine is sourced from PubChem (CID 80726509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).