4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile

C14H11BrN2O2 — CID 103202022

IUPAC4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
SMILESCOc1ccc(Oc2ccc(C#N)cc2Br)cc1N
InChIInChI=1S/C14H11BrN2O2/c1-18-14-5-3-10(7-12(14)17)19-13-4-2-9(8-16)6-11(13)15/h2-7H,17H2,1H3
InChIKeyXDZCDEQKDGFWJN-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.70
Rot. Bonds3

About 4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile

4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile (PubChem CID 103202022) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
PubChem CID103202022
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
SMILESCOc1ccc(Oc2ccc(C#N)cc2Br)cc1N
InChIInChI=1S/C14H11BrN2O2/c1-18-14-5-3-10(7-12(14)17)19-13-4-2-9(8-16)6-11(13)15/h2-7H,17H2,1H3
InChIKeyXDZCDEQKDGFWJN-UHFFFAOYSA-N
XLogP3.70
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.70
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

4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
CID 107280443
3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
CID 82797320
3-bromo-4-[4-(methylamino)phenoxy]benzonitrile
CID 82801460
2-amino-5-(4-cyano-2-methoxyphenoxy)benzamide
CID 61313483
4-(2-bromo-4-methylphenoxy)-2-methoxyaniline
CID 55232767
3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
CID 82804116
3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994
2-(2-bromo-4-methoxyphenoxy)-4,5-dimethoxyaniline
CID 104706561
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
4-amino-3-(4-bromo-3-fluorophenoxy)benzonitrile
CID 113444333

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile?
The IUPAC name of 4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile (CID 103202022) is 4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile.
What is the SMILES notation for 4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile?
The canonical SMILES for 4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile is COc1ccc(Oc2ccc(C#N)cc2Br)cc1N.
What is the InChIKey of 4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile?
The InChIKey is XDZCDEQKDGFWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-18-14-5-3-10(7-12(14)17)19-13-4-2-9(8-16)6-11(13)15/h2-7H,17H2,1H3.
What are the key properties of 4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile?
4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile has a molecular weight of 319.16 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile is sourced from PubChem (CID 103202022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).