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

C25H25BrClNO2 — CID 126141196

IUPACN-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
SMILESC=CCc1cc(CNc2cccc(Cl)c2C)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H25BrClNO2/c1-4-6-20-13-19(15-28-23-8-5-7-22(27)17(23)2)14-24(29-3)25(20)30-16-18-9-11-21(26)12-10-18/h4-5,7-14,28H,1,6,15-16H2,2-3H3
InChIKeyQCSJPHIVMDORSL-UHFFFAOYSA-N
MW486.84 g/mol
LogP7.34
Rot. Bonds9

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

N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline (PubChem CID 126141196) has the molecular formula C25H25BrClNO2 and a molecular weight of 486.84 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
PubChem CID126141196
Molecular FormulaC25H25BrClNO2
Molecular Weight486.84 g/mol
Exact Mass485.08
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
SMILESC=CCc1cc(CNc2cccc(Cl)c2C)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H25BrClNO2/c1-4-6-20-13-19(15-28-23-8-5-7-22(27)17(23)2)14-24(29-3)25(20)30-16-18-9-11-21(26)12-10-18/h4-5,7-14,28H,1,6,15-16H2,2-3H3
InChIKeyQCSJPHIVMDORSL-UHFFFAOYSA-N
XLogP7.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 57.34
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-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126116734
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 126128582
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126122526
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
CID 126121219
5-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126115586
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126118027
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methyl]aniline
CID 126120667
N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline
CID 126127109
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline
CID 126125791
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126127366

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline (CID 126141196) is N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline is C=CCc1cc(CNc2cccc(Cl)c2C)cc(OC)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline?
The InChIKey is QCSJPHIVMDORSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClNO2/c1-4-6-20-13-19(15-28-23-8-5-7-22(27)17(23)2)14-24(29-3)25(20)30-16-18-9-11-21(26)12-10-18/h4-5,7-14,28H,1,6,15-16H2,2-3H3.
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline?
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline has a molecular weight of 486.84 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline is sourced from PubChem (CID 126141196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).