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

C18H19Cl2NO2 — CID 2197765

IUPAC5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
SMILESC=CCOc1c(Cl)cc(CNc2cc(Cl)ccc2C)cc1OC
InChIInChI=1S/C18H19Cl2NO2/c1-4-7-23-18-15(20)8-13(9-17(18)22-3)11-21-16-10-14(19)6-5-12(16)2/h4-6,8-10,21H,1,7,11H2,2-3H3
InChIKeyDFOIBXHRQDMXHD-UHFFFAOYSA-N
MW352.26 g/mol
LogP5.49
Rot. Bonds7

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

5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline (PubChem CID 2197765) has the molecular formula C18H19Cl2NO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
PubChem CID2197765
Molecular FormulaC18H19Cl2NO2
Molecular Weight352.26 g/mol
Exact Mass351.08
IUPAC Name5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
SMILESC=CCOc1c(Cl)cc(CNc2cc(Cl)ccc2C)cc1OC
InChIInChI=1S/C18H19Cl2NO2/c1-4-7-23-18-15(20)8-13(9-17(18)22-3)11-21-16-10-14(19)6-5-12(16)2/h4-6,8-10,21H,1,7,11H2,2-3H3
InChIKeyDFOIBXHRQDMXHD-UHFFFAOYSA-N
XLogP5.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.26
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126116588
5-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126115586
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332568
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209419
2-[2-chloro-4-[(5-chloro-2-methylanilino)methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126258088
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126121963
5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211747
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 126128582

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline?
The IUPAC name of 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline (CID 2197765) is 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline.
What is the SMILES notation for 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline?
The canonical SMILES for 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline is C=CCOc1c(Cl)cc(CNc2cc(Cl)ccc2C)cc1OC.
What is the InChIKey of 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline?
The InChIKey is DFOIBXHRQDMXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2/c1-4-7-23-18-15(20)8-13(9-17(18)22-3)11-21-16-10-14(19)6-5-12(16)2/h4-6,8-10,21H,1,7,11H2,2-3H3.
What are the key properties of 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline?
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline has a molecular weight of 352.26 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 2197765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).