4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol

C16H13BrClNO2 — CID 107678212

IUPAC4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol
SMILESC#CCOc1ccc(Br)cc1CNc1ccc(O)c(Cl)c1
InChIInChI=1S/C16H13BrClNO2/c1-2-7-21-16-6-3-12(17)8-11(16)10-19-13-4-5-15(20)14(18)9-13/h1,3-6,8-9,19-20H,7,10H2
InChIKeyINJMVCLZGMBXCA-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.43
Rot. Bonds5

About 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol

4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol (PubChem CID 107678212) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol.

Molecular Properties

Compound Name4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol
PubChem CID107678212
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol
SMILESC#CCOc1ccc(Br)cc1CNc1ccc(O)c(Cl)c1
InChIInChI=1S/C16H13BrClNO2/c1-2-7-21-16-6-3-12(17)8-11(16)10-19-13-4-5-15(20)14(18)9-13/h1,3-6,8-9,19-20H,7,10H2
InChIKeyINJMVCLZGMBXCA-UHFFFAOYSA-N
XLogP4.43
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934218
4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 103601552
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 60781205
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
CID 126201034
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 60781442
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline
CID 82745223
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate
CID 60782027
2-chloro-4-[(2-methoxy-5-methylphenyl)methylamino]phenol
CID 107677911

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol?
The IUPAC name of 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol (CID 107678212) is 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol.
What is the SMILES notation for 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol?
The canonical SMILES for 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol is C#CCOc1ccc(Br)cc1CNc1ccc(O)c(Cl)c1.
What is the InChIKey of 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol?
The InChIKey is INJMVCLZGMBXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c1-2-7-21-16-6-3-12(17)8-11(16)10-19-13-4-5-15(20)14(18)9-13/h1,3-6,8-9,19-20H,7,10H2.
What are the key properties of 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol?
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol has a molecular weight of 366.64 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol is sourced from PubChem (CID 107678212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).