2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile

C15H13BrN2O2 — CID 102624994

IUPAC2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
SMILESCOc1ccc(Oc2ccc(N)c(CC#N)c2)c(Br)c1
InChIInChI=1S/C15H13BrN2O2/c1-19-11-3-5-15(13(16)9-11)20-12-2-4-14(18)10(8-12)6-7-17/h2-5,8-9H,6,18H2,1H3
InChIKeyODKCLMPCUOADQU-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.90
Rot. Bonds4

About 2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile

2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile (PubChem CID 102624994) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
PubChem CID102624994
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
SMILESCOc1ccc(Oc2ccc(N)c(CC#N)c2)c(Br)c1
InChIInChI=1S/C15H13BrN2O2/c1-19-11-3-5-15(13(16)9-11)20-12-2-4-14(18)10(8-12)6-7-17/h2-5,8-9H,6,18H2,1H3
InChIKeyODKCLMPCUOADQU-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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

2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile
CID 102624837
2-[2-amino-5-(2-methylphenoxy)phenyl]acetonitrile
CID 102624823
3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile
CID 103566390
2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
CID 102624822
2-[2-amino-5-(2-chlorophenoxy)phenyl]acetonitrile
CID 102624818
2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708170
2-[2-amino-5-(4-chlorophenoxy)phenyl]acetonitrile
CID 102624819
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 103202022
2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile
CID 102624589
[4-(2-bromo-4-methoxyphenoxy)-2-methylphenyl]methanamine
CID 104706389
2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile
CID 102624898

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile (CID 102624994) is 2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile is COc1ccc(Oc2ccc(N)c(CC#N)c2)c(Br)c1.
What is the InChIKey of 2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile?
The InChIKey is ODKCLMPCUOADQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-19-11-3-5-15(13(16)9-11)20-12-2-4-14(18)10(8-12)6-7-17/h2-5,8-9H,6,18H2,1H3.
What are the key properties of 2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile?
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile is sourced from PubChem (CID 102624994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).