3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline

C17H20ClNO2 — CID 43107503

IUPAC3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
SMILESCOc1ccc(C(C)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C17H20ClNO2/c1-11-5-7-14(10-15(11)18)19-12(2)13-6-8-16(20-3)17(9-13)21-4/h5-10,12,19H,1-4H3
InChIKeyJFBDDALTZIRTSX-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.84
Rot. Bonds5

About 3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline

3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline (PubChem CID 43107503) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
PubChem CID43107503
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
SMILESCOc1ccc(C(C)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C17H20ClNO2/c1-11-5-7-14(10-15(11)18)19-12(2)13-6-8-16(20-3)17(9-13)21-4/h5-10,12,19H,1-4H3
InChIKeyJFBDDALTZIRTSX-UHFFFAOYSA-N
XLogP4.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313
3-chloro-N-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43102736
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1,2-dimethoxybenzene
CID 63439339
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388
N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline
CID 43759998
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoroaniline
CID 43194273
4-chloro-3-methoxy-N-(1-phenylethyl)aniline
CID 107266476

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline (CID 43107503) is 3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline is COc1ccc(C(C)Nc2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of 3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline?
The InChIKey is JFBDDALTZIRTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-11-5-7-14(10-15(11)18)19-12(2)13-6-8-16(20-3)17(9-13)21-4/h5-10,12,19H,1-4H3.
What are the key properties of 3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline?
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline has a molecular weight of 305.81 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline is sourced from PubChem (CID 43107503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).