3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline

C17H16Cl3NO — CID 126120959

IUPAC3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline
SMILESC=CCOc1c(Cl)cc(Cl)cc1CNc1ccc(C)c(Cl)c1
InChIInChI=1S/C17H16Cl3NO/c1-3-6-22-17-12(7-13(18)8-16(17)20)10-21-14-5-4-11(2)15(19)9-14/h3-5,7-9,21H,1,6,10H2,2H3
InChIKeyITPLNOGGXZHFJG-UHFFFAOYSA-N
MW356.68 g/mol
LogP6.13
Rot. Bonds6

About 3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline

3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline (PubChem CID 126120959) has the molecular formula C17H16Cl3NO and a molecular weight of 356.68 g/mol. Its IUPAC name is 3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline
PubChem CID126120959
Molecular FormulaC17H16Cl3NO
Molecular Weight356.68 g/mol
Exact Mass355.03
IUPAC Name3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline
SMILESC=CCOc1c(Cl)cc(Cl)cc1CNc1ccc(C)c(Cl)c1
InChIInChI=1S/C17H16Cl3NO/c1-3-6-22-17-12(7-13(18)8-16(17)20)10-21-14-5-4-11(2)15(19)9-14/h3-5,7-9,21H,1,6,10H2,2H3
InChIKeyITPLNOGGXZHFJG-UHFFFAOYSA-N
XLogP6.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.68
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline
CID 126124158
3-chloro-N-[(4-chloro-2-methylphenyl)methyl]-4-methylaniline
CID 114075337
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841284
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
CID 63418316
3-chloro-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 66540125
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 126120663
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline
CID 126118020
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
CID 126201034
5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17057906
N-benzyl-3-chloro-4-methylaniline
CID 18778604
N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126126336

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline (CID 126120959) is 3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline is C=CCOc1c(Cl)cc(Cl)cc1CNc1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline?
The InChIKey is ITPLNOGGXZHFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO/c1-3-6-22-17-12(7-13(18)8-16(17)20)10-21-14-5-4-11(2)15(19)9-14/h3-5,7-9,21H,1,6,10H2,2H3.
What are the key properties of 3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline?
3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline has a molecular weight of 356.68 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 126120959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).