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

C19H21Cl2NO2 — CID 126123769

IUPAC3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
SMILESC=CCOc1c(Cl)cc(CNc2cccc(Cl)c2C)cc1OCC
InChIInChI=1S/C19H21Cl2NO2/c1-4-9-24-19-16(21)10-14(11-18(19)23-5-2)12-22-17-8-6-7-15(20)13(17)3/h4,6-8,10-11,22H,1,5,9,12H2,2-3H3
InChIKeyRDUDGGMBSOKGRV-UHFFFAOYSA-N
MW366.29 g/mol
LogP5.88
Rot. Bonds8

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

3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline (PubChem CID 126123769) has the molecular formula C19H21Cl2NO2 and a molecular weight of 366.29 g/mol. Its IUPAC name is 3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
PubChem CID126123769
Molecular FormulaC19H21Cl2NO2
Molecular Weight366.29 g/mol
Exact Mass365.09
IUPAC Name3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
SMILESC=CCOc1c(Cl)cc(CNc2cccc(Cl)c2C)cc1OCC
InChIInChI=1S/C19H21Cl2NO2/c1-4-9-24-19-16(21)10-14(11-18(19)23-5-2)12-22-17-8-6-7-15(20)13(17)3/h4,6-8,10-11,22H,1,5,9,12H2,2-3H3
InChIKeyRDUDGGMBSOKGRV-UHFFFAOYSA-N
XLogP5.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 55.88
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

3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline
CID 126117260
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 126128582
1-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-phenylhydrazine
CID 169385759
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126125349
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylaniline
CID 126120424
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
CID 126127342
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylaniline
CID 126125649
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126122735
3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline
CID 126144223
N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126116662

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline (CID 126123769) is 3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline is C=CCOc1c(Cl)cc(CNc2cccc(Cl)c2C)cc1OCC.
What is the InChIKey of 3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline?
The InChIKey is RDUDGGMBSOKGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO2/c1-4-9-24-19-16(21)10-14(11-18(19)23-5-2)12-22-17-8-6-7-15(20)13(17)3/h4,6-8,10-11,22H,1,5,9,12H2,2-3H3.
What are the key properties of 3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline?
3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline has a molecular weight of 366.29 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 126123769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).