3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline

C17H18Cl3NO — CID 70632637

IUPAC3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline
SMILESCCCN(c1cccc(Cl)c1)C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H18Cl3NO/c1-3-9-21(15-6-4-5-13(18)10-15)12(2)22-17-8-7-14(19)11-16(17)20/h4-8,10-12H,3,9H2,1-2H3
InChIKeyMKPNMTADERSLTQ-UHFFFAOYSA-N
MW358.70 g/mol
LogP6.29
Rot. Bonds6

About 3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline

3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline (PubChem CID 70632637) has the molecular formula C17H18Cl3NO and a molecular weight of 358.70 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline
PubChem CID70632637
Molecular FormulaC17H18Cl3NO
Molecular Weight358.70 g/mol
Exact Mass357.05
IUPAC Name3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline
SMILESCCCN(c1cccc(Cl)c1)C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H18Cl3NO/c1-3-9-21(15-6-4-5-13(18)10-15)12(2)22-17-8-7-14(19)11-16(17)20/h4-8,10-12H,3,9H2,1-2H3
InChIKeyMKPNMTADERSLTQ-UHFFFAOYSA-N
XLogP6.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.70
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-methylaniline
CID 70632825
N'-(3-chlorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 83821234
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
N,N-dibutyl-2-(2,4-dichlorophenoxy)propanamide
CID 4155805
1-(2,4-dichlorophenoxy)propan-1-ol
CID 3017057
N-[2-(2,4-dichlorophenoxy)butyl]-N-ethylaniline
CID 70632627
N,N-di(butan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 4617435
2-(2,4-dichlorophenoxy)-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide
CID 60535069
2,4-dichloro-1-(1-chlorohexan-2-yloxy)benzene
CID 70463022
2-(2,4-dichlorophenoxy)-N-(3-methylphenyl)-N-propylacetamide
CID 17321195
2-(2,4-dichlorophenoxy)-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 115771866
N-butyl-3-chloro-N-phenylaniline
CID 23348476

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline?
The IUPAC name of 3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline (CID 70632637) is 3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline.
What is the SMILES notation for 3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline?
The canonical SMILES for 3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline is CCCN(c1cccc(Cl)c1)C(C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline?
The InChIKey is MKPNMTADERSLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3NO/c1-3-9-21(15-6-4-5-13(18)10-15)12(2)22-17-8-7-14(19)11-16(17)20/h4-8,10-12H,3,9H2,1-2H3.
What are the key properties of 3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline?
3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline has a molecular weight of 358.70 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,4-dichlorophenoxy)ethyl]-N-propylaniline is sourced from PubChem (CID 70632637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).