5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline

C16H16Cl3N — CID 114846633

IUPAC5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
SMILESCC(c1ccc(Cl)cc1)N(C)c1cc(Cl)ccc1CCl
InChIInChI=1S/C16H16Cl3N/c1-11(12-3-6-14(18)7-4-12)20(2)16-9-15(19)8-5-13(16)10-17/h3-9,11H,10H2,1-2H3
InChIKeyZVYDBYUIPYDLTI-UHFFFAOYSA-N
MW328.67 g/mol
LogP5.93
Rot. Bonds4

About 5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline

5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline (PubChem CID 114846633) has the molecular formula C16H16Cl3N and a molecular weight of 328.67 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
PubChem CID114846633
Molecular FormulaC16H16Cl3N
Molecular Weight328.67 g/mol
Exact Mass327.03
IUPAC Name5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
SMILESCC(c1ccc(Cl)cc1)N(C)c1cc(Cl)ccc1CCl
InChIInChI=1S/C16H16Cl3N/c1-11(12-3-6-14(18)7-4-12)20(2)16-9-15(19)8-5-13(16)10-17/h3-9,11H,10H2,1-2H3
InChIKeyZVYDBYUIPYDLTI-UHFFFAOYSA-N
XLogP5.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.67
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 63568192
5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114846814
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile
CID 63509836
5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
CID 114846444
4-chloro-2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 114846318
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-2,6-difluoro-N-methylaniline
CID 63565693
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-3-fluoro-N-methylpyridin-2-amine
CID 105383600
1-N-[1-(4-chlorophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-diamine
CID 62979678
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,2-dimethylaniline
CID 62979806
4-(2-aminoethyl)-2-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 81159454
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylaniline
CID 62979024

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline?
The IUPAC name of 5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline (CID 114846633) is 5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline?
The canonical SMILES for 5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline is CC(c1ccc(Cl)cc1)N(C)c1cc(Cl)ccc1CCl.
What is the InChIKey of 5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline?
The InChIKey is ZVYDBYUIPYDLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N/c1-11(12-3-6-14(18)7-4-12)20(2)16-9-15(19)8-5-13(16)10-17/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline?
5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline has a molecular weight of 328.67 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline is sourced from PubChem (CID 114846633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).