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

C25H25Cl2NO2 — CID 126118020

IUPAC3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline
SMILESC=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OC)c1OCc1ccccc1Cl
InChIInChI=1S/C25H25Cl2NO2/c1-4-7-19-12-18(15-28-21-11-10-17(2)23(27)14-21)13-24(29-3)25(19)30-16-20-8-5-6-9-22(20)26/h4-6,8-14,28H,1,7,15-16H2,2-3H3
InChIKeyDNHGANSQAFTHRX-UHFFFAOYSA-N
MW442.39 g/mol
LogP7.23
Rot. Bonds9

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

3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline (PubChem CID 126118020) has the molecular formula C25H25Cl2NO2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline
PubChem CID126118020
Molecular FormulaC25H25Cl2NO2
Molecular Weight442.39 g/mol
Exact Mass441.13
IUPAC Name3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline
SMILESC=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OC)c1OCc1ccccc1Cl
InChIInChI=1S/C25H25Cl2NO2/c1-4-7-19-12-18(15-28-21-11-10-17(2)23(27)14-21)13-24(29-3)25(19)30-16-20-8-5-6-9-22(20)26/h4-6,8-14,28H,1,7,15-16H2,2-3H3
InChIKeyDNHGANSQAFTHRX-UHFFFAOYSA-N
XLogP7.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 57.23
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

N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline
CID 126125791
5-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126115586
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126124704
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methyl]aniline
CID 126120667
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 126122097
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]aniline
CID 126120783
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126116734
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058853
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
CID 126141196
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-methylaniline
CID 126122280

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline (CID 126118020) is 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline is C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OC)c1OCc1ccccc1Cl.
What is the InChIKey of 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline?
The InChIKey is DNHGANSQAFTHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2NO2/c1-4-7-19-12-18(15-28-21-11-10-17(2)23(27)14-21)13-24(29-3)25(19)30-16-20-8-5-6-9-22(20)26/h4-6,8-14,28H,1,7,15-16H2,2-3H3.
What are the key properties of 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline?
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline has a molecular weight of 442.39 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline is sourced from PubChem (CID 126118020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).