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

C16H17Cl2NO2 — CID 43104722

IUPAC3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C16H17Cl2NO2/c1-10(19-12-5-6-13(17)14(18)9-12)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3
InChIKeyRNMOTYLZHZGKGA-UHFFFAOYSA-N
MW326.22 g/mol
LogP5.18
Rot. Bonds5

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

3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline (PubChem CID 43104722) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
PubChem CID43104722
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C16H17Cl2NO2/c1-10(19-12-5-6-13(17)14(18)9-12)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3
InChIKeyRNMOTYLZHZGKGA-UHFFFAOYSA-N
XLogP5.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.22
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43107503
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298
3,4-dichloro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43108106
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908
4-chloro-3-methoxy-N-(1-phenylethyl)aniline
CID 107266476
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
3,4-dichloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069760
3-chloro-N-[1-(3,4-dichlorophenyl)propyl]-4-methoxyaniline
CID 43758094
4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]pyridin-3-amine
CID 83165925

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline?
The IUPAC name of 3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline (CID 43104722) is 3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline is COc1ccc(C(C)Nc2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of 3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline?
The InChIKey is RNMOTYLZHZGKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-10(19-12-5-6-13(17)14(18)9-12)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3.
What are the key properties of 3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline?
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline has a molecular weight of 326.22 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline is sourced from PubChem (CID 43104722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).