3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline

C17H19Cl2NO — CID 43101196

IUPAC3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
SMILESCCCOc1ccc(C(C)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H19Cl2NO/c1-3-10-21-15-7-4-13(5-8-15)12(2)20-14-6-9-16(18)17(19)11-14/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyKJGJPPWPSUQZDE-UHFFFAOYSA-N
MW324.25 g/mol
LogP5.96
Rot. Bonds6

About 3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline

3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline (PubChem CID 43101196) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
PubChem CID43101196
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC Name3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
SMILESCCCOc1ccc(C(C)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H19Cl2NO/c1-3-10-21-15-7-4-13(5-8-15)12(2)20-14-6-9-16(18)17(19)11-14/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyKJGJPPWPSUQZDE-UHFFFAOYSA-N
XLogP5.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.25
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43108494
3-chloro-N-(1-phenylethyl)-4-propoxyaniline
CID 63451288
4-chloro-N-[1-(4-ethoxyphenyl)ethyl]-3-fluoroaniline
CID 43721449
3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 104775825
4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 65437836
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908
3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43094821
N-[1-(4-chlorophenyl)ethyl]-3-propoxyaniline
CID 43693690
3,4-dichloro-N-(1-phenylethyl)aniline
CID 43082168
N-propan-2-yl-4-propoxyaniline
CID 21311809
2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43104190
3-chloro-4-ethoxy-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 60943275

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The IUPAC name of 3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline (CID 43101196) is 3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline is CCCOc1ccc(C(C)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The InChIKey is KJGJPPWPSUQZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c1-3-10-21-15-7-4-13(5-8-15)12(2)20-14-6-9-16(18)17(19)11-14/h4-9,11-12,20H,3,10H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline?
3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline has a molecular weight of 324.25 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline is sourced from PubChem (CID 43101196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).