3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline

C15H15Cl2NO — CID 63567290

IUPAC3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline
SMILESCOc1cccc(N(C)c2cccc(Cl)c2CCl)c1
InChIInChI=1S/C15H15Cl2NO/c1-18(11-5-3-6-12(9-11)19-2)15-8-4-7-14(17)13(15)10-16/h3-9H,10H2,1-2H3
InChIKeyHIRIQVXLXVSDJO-UHFFFAOYSA-N
MW296.20 g/mol
LogP4.86
Rot. Bonds4

About 3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline

3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline (PubChem CID 63567290) has the molecular formula C15H15Cl2NO and a molecular weight of 296.20 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline
PubChem CID63567290
Molecular FormulaC15H15Cl2NO
Molecular Weight296.20 g/mol
Exact Mass295.05
IUPAC Name3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline
SMILESCOc1cccc(N(C)c2cccc(Cl)c2CCl)c1
InChIInChI=1S/C15H15Cl2NO/c1-18(11-5-3-6-12(9-11)19-2)15-8-4-7-14(17)13(15)10-16/h3-9H,10H2,1-2H3
InChIKeyHIRIQVXLXVSDJO-UHFFFAOYSA-N
XLogP4.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminopropyl)-3-chloro-N-(3-methoxyphenyl)-N-methylaniline
CID 63817196
3-[3-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile
CID 63567830
4-(chloromethyl)-N-(3-methoxyphenyl)-N,2-dimethylaniline
CID 55222140
[3-chloro-4-(3-methoxy-N-methylanilino)phenyl]methanol
CID 81151607
2-(1-aminopropyl)-N-(3-methoxyphenyl)-N-methylaniline
CID 115995121
2-chloro-4-(ethylaminomethyl)-N-(3-methoxyphenyl)-N-methylaniline
CID 81143432
3-[2-(aminomethyl)-3-chloro-N-methylanilino]phenol
CID 107733664
2-(2-aminoethyl)-N-(3-methoxyphenyl)-N-methylaniline
CID 63785861
2-(2-aminopropyl)-3-chloro-N-(4-methoxyphenyl)-N-methylaniline
CID 63815282
3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide
CID 63088155
3-chloro-2-(chloromethyl)-N-ethyl-N-phenylaniline
CID 28946393
6-chloro-N-(3-methoxyphenyl)-N,2-dimethylpyrimidin-4-amine
CID 55079871

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline?
The IUPAC name of 3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline (CID 63567290) is 3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline.
What is the SMILES notation for 3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline?
The canonical SMILES for 3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline is COc1cccc(N(C)c2cccc(Cl)c2CCl)c1.
What is the InChIKey of 3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline?
The InChIKey is HIRIQVXLXVSDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO/c1-18(11-5-3-6-12(9-11)19-2)15-8-4-7-14(17)13(15)10-16/h3-9H,10H2,1-2H3.
What are the key properties of 3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline?
3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline has a molecular weight of 296.20 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline is sourced from PubChem (CID 63567290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).