4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile

C14H11BrN2O — CID 107280439

IUPAC4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
SMILESCc1c(N)cccc1Oc1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H11BrN2O/c1-9-13(17)3-2-4-14(9)18-11-6-5-10(8-16)12(15)7-11/h2-7H,17H2,1H3
InChIKeyUOUVKWZIRBCPFT-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.00
Rot. Bonds2

About 4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile

4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile (PubChem CID 107280439) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile.

Molecular Properties

Compound Name4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
PubChem CID107280439
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
SMILESCc1c(N)cccc1Oc1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H11BrN2O/c1-9-13(17)3-2-4-14(9)18-11-6-5-10(8-16)12(15)7-11/h2-7H,17H2,1H3
InChIKeyUOUVKWZIRBCPFT-UHFFFAOYSA-N
XLogP4.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-2-methylphenoxy)-2-methylbenzonitrile
CID 81279070
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924
2-bromo-4-naphthalen-1-yloxybenzonitrile
CID 107276928
3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
CID 107280443
2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile
CID 107276953
2-bromo-4-(2-chlorophenoxy)benzonitrile
CID 107276919
5-(3-amino-2-methylphenoxy)pyridine-2-carbonitrile
CID 113321408
4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
CID 107280448
2-(3-bromo-4-cyanophenoxy)benzoic acid
CID 107281295
N-[2-(3-bromo-4-cyanophenoxy)phenyl]acetamide
CID 107276937
3-(3-amino-2-methylphenoxy)-2-methylaniline
CID 18405813
2-bromo-4-[2-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107712390

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile?
The IUPAC name of 4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile (CID 107280439) is 4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile.
What is the SMILES notation for 4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile?
The canonical SMILES for 4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile is Cc1c(N)cccc1Oc1ccc(C#N)c(Br)c1.
What is the InChIKey of 4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile?
The InChIKey is UOUVKWZIRBCPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-9-13(17)3-2-4-14(9)18-11-6-5-10(8-16)12(15)7-11/h2-7H,17H2,1H3.
What are the key properties of 4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile?
4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile has a molecular weight of 303.16 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile is sourced from PubChem (CID 107280439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).