3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile

C17H13BrN2O — CID 60781205

IUPAC3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile
SMILESC#CCOc1ccc(Br)cc1CNc1cccc(C#N)c1
InChIInChI=1S/C17H13BrN2O/c1-2-8-21-17-7-6-15(18)10-14(17)12-20-16-5-3-4-13(9-16)11-19/h1,3-7,9-10,20H,8,12H2
InChIKeyBPZNLWHKQHBYQE-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.94
Rot. Bonds5

About 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile

3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile (PubChem CID 60781205) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile
PubChem CID60781205
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile
SMILESC#CCOc1ccc(Br)cc1CNc1cccc(C#N)c1
InChIInChI=1S/C17H13BrN2O/c1-2-8-21-17-7-6-15(18)10-14(17)12-20-16-5-3-4-13(9-16)11-19/h1,3-7,9-10,20H,8,12H2
InChIKeyBPZNLWHKQHBYQE-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline
CID 43755451
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934218
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol
CID 107678212
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43762467
2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721191
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106
3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 43408626
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline
CID 82745223
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 60781442
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile (CID 60781205) is 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile is C#CCOc1ccc(Br)cc1CNc1cccc(C#N)c1.
What is the InChIKey of 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile?
The InChIKey is BPZNLWHKQHBYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c1-2-8-21-17-7-6-15(18)10-14(17)12-20-16-5-3-4-13(9-16)11-19/h1,3-7,9-10,20H,8,12H2.
What are the key properties of 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile?
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile has a molecular weight of 341.21 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 60781205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).