2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile

C15H14BrN3O — CID 102624589

IUPAC2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile
SMILESCOc1cc(Nc2ccc(N)c(CC#N)c2)ccc1Br
InChIInChI=1S/C15H14BrN3O/c1-20-15-9-12(2-4-13(15)16)19-11-3-5-14(18)10(8-11)6-7-17/h2-5,8-9,19H,6,18H2,1H3
InChIKeyOJMKPEMDGUXMIS-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.85
Rot. Bonds4

About 2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile

2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile (PubChem CID 102624589) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile
PubChem CID102624589
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile
SMILESCOc1cc(Nc2ccc(N)c(CC#N)c2)ccc1Br
InChIInChI=1S/C15H14BrN3O/c1-20-15-9-12(2-4-13(15)16)19-11-3-5-14(18)10(8-11)6-7-17/h2-5,8-9,19H,6,18H2,1H3
InChIKeyOJMKPEMDGUXMIS-UHFFFAOYSA-N
XLogP3.85
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
CID 82857794
2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
CID 102623816
2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile
CID 102623764
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile
CID 102624038
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-amino-5-(4-bromo-3-methoxyanilino)benzamide
CID 82859808
2-[2-amino-5-(3-chloroanilino)phenyl]acetonitrile
CID 102623806
2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
CID 102623761
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994
4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
CID 82867493
2-[2-amino-5-[(1-methoxy-2-methylpropan-2-yl)amino]phenyl]acetonitrile
CID 102624681

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile (CID 102624589) is 2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile is COc1cc(Nc2ccc(N)c(CC#N)c2)ccc1Br.
What is the InChIKey of 2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile?
The InChIKey is OJMKPEMDGUXMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-20-15-9-12(2-4-13(15)16)19-11-3-5-14(18)10(8-11)6-7-17/h2-5,8-9,19H,6,18H2,1H3.
What are the key properties of 2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile?
2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile is sourced from PubChem (CID 102624589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).