4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline

C16H12BrCl2NO — CID 28992975

IUPAC4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccccc1CNc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C16H12BrCl2NO/c1-2-7-21-15-6-4-3-5-11(15)10-20-16-13(18)8-12(17)9-14(16)19/h1,3-6,8-9,20H,7,10H2
InChIKeyHJRLEFRRHXXDCO-UHFFFAOYSA-N
MW385.09 g/mol
LogP5.38
Rot. Bonds5

About 4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline

4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 28992975) has the molecular formula C16H12BrCl2NO and a molecular weight of 385.09 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID28992975
Molecular FormulaC16H12BrCl2NO
Molecular Weight385.09 g/mol
Exact Mass382.95
IUPAC Name4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccccc1CNc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C16H12BrCl2NO/c1-2-7-21-15-6-4-3-5-11(15)10-20-16-13(18)8-12(17)9-14(16)19/h1,3-6,8-9,20H,7,10H2
InChIKeyHJRLEFRRHXXDCO-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.09
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 103601552
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 107632860
2-[2-[(4-bromo-2,6-dimethylanilino)methyl]phenoxy]acetonitrile
CID 60944557
N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 60957191
2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol
CID 112606366
4-bromo-2,6-dichloro-N-(naphthalen-1-ylmethyl)aniline
CID 28993216
1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 62539411
2,6-dichloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 65467216
2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 28615865
4-bromo-2,6-dichloro-N-(quinolin-8-ylmethyl)aniline
CID 28992978
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline (CID 28992975) is 4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1ccccc1CNc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is HJRLEFRRHXXDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2NO/c1-2-7-21-15-6-4-3-5-11(15)10-20-16-13(18)8-12(17)9-14(16)19/h1,3-6,8-9,20H,7,10H2.
What are the key properties of 4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 385.09 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 28992975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).