3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile

C15H13BrN2O2 — CID 103566498

IUPAC3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCc2ccc(Br)cc2N)c1
InChIInChI=1S/C15H13BrN2O2/c1-19-13-4-10(8-17)5-14(7-13)20-9-11-2-3-12(16)6-15(11)18/h2-7H,9,18H2,1H3
InChIKeyIKDXOOCTBMOQBP-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.49
Rot. Bonds4

About 3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile

3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile (PubChem CID 103566498) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile
PubChem CID103566498
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCc2ccc(Br)cc2N)c1
InChIInChI=1S/C15H13BrN2O2/c1-19-13-4-10(8-17)5-14(7-13)20-9-11-2-3-12(16)6-15(11)18/h2-7H,9,18H2,1H3
InChIKeyIKDXOOCTBMOQBP-UHFFFAOYSA-N
XLogP3.49
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103567000
3-[(3-bromophenyl)methoxy]-5-methoxybenzonitrile
CID 103567180
3-[(5-bromo-2-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103566817
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 103566547
3-[(4-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566820
5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline
CID 114380730
3-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566909
3-[(5-bromo-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103567139
3-methoxy-5-[(2-methoxy-3-pyridinyl)methoxy]benzonitrile
CID 103566901
3-[(3-amino-5-bromo-2-pyridinyl)oxy]-5-methoxybenzonitrile
CID 103566354
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile (CID 103566498) is 3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(OCc2ccc(Br)cc2N)c1.
What is the InChIKey of 3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile?
The InChIKey is IKDXOOCTBMOQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-19-13-4-10(8-17)5-14(7-13)20-9-11-2-3-12(16)6-15(11)18/h2-7H,9,18H2,1H3.
What are the key properties of 3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile?
3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103566498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).