N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline

C16H14BrCl2NO — CID 126201034

IUPACN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
SMILESC=CCOc1ccc(Br)cc1CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14BrCl2NO/c1-2-7-21-16-6-3-12(17)8-11(16)10-20-13-4-5-14(18)15(19)9-13/h2-6,8-9,20H,1,7,10H2
InChIKeyMVLKGJNQHDSHSI-UHFFFAOYSA-N
MW387.10 g/mol
LogP5.93
Rot. Bonds6

About N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline

N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline (PubChem CID 126201034) has the molecular formula C16H14BrCl2NO and a molecular weight of 387.10 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
PubChem CID126201034
Molecular FormulaC16H14BrCl2NO
Molecular Weight387.10 g/mol
Exact Mass384.96
IUPAC NameN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
SMILESC=CCOc1ccc(Br)cc1CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14BrCl2NO/c1-2-7-21-16-6-3-12(17)8-11(16)10-20-13-4-5-14(18)15(19)9-13/h2-6,8-9,20H,1,7,10H2
InChIKeyMVLKGJNQHDSHSI-UHFFFAOYSA-N
XLogP5.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.10
LogP ≤ 55.93
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

2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539550
3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 40603028
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol
CID 107678212
2-(5-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 60905064
4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
CID 126212525
3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
CID 126209958
N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline
CID 126128463
N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126119144
1-(5-bromo-2-prop-2-enoxyphenyl)propan-2-amine
CID 60907452
3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126205139
[5-[(4-bromo-2-chlorophenyl)methylamino]-2-ethoxyphenyl]methanol
CID 115744065

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline?
The IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline (CID 126201034) is N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline.
What is the SMILES notation for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline?
The canonical SMILES for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline is C=CCOc1ccc(Br)cc1CNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline?
The InChIKey is MVLKGJNQHDSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2NO/c1-2-7-21-16-6-3-12(17)8-11(16)10-20-13-4-5-14(18)15(19)9-13/h2-6,8-9,20H,1,7,10H2.
What are the key properties of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline?
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline has a molecular weight of 387.10 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline is sourced from PubChem (CID 126201034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).