2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile

C14H11Br2N3 — CID 102624038

IUPAC2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile
SMILESN#CCc1cc(Nc2ccc(Br)cc2Br)ccc1N
InChIInChI=1S/C14H11Br2N3/c15-10-1-4-14(12(16)8-10)19-11-2-3-13(18)9(7-11)5-6-17/h1-4,7-8,19H,5,18H2
InChIKeyJDAIGZCJRLSYRO-UHFFFAOYSA-N
MW381.07 g/mol
LogP4.60
Rot. Bonds3

About 2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile

2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile (PubChem CID 102624038) has the molecular formula C14H11Br2N3 and a molecular weight of 381.07 g/mol. Its IUPAC name is 2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile
PubChem CID102624038
Molecular FormulaC14H11Br2N3
Molecular Weight381.07 g/mol
Exact Mass378.93
IUPAC Name2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile
SMILESN#CCc1cc(Nc2ccc(Br)cc2Br)ccc1N
InChIInChI=1S/C14H11Br2N3/c15-10-1-4-14(12(16)8-10)19-11-2-3-13(18)9(7-11)5-6-17/h1-4,7-8,19H,5,18H2
InChIKeyJDAIGZCJRLSYRO-UHFFFAOYSA-N
XLogP4.60
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.07
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile
CID 102623764
2-[2-amino-5-(2-chloroanilino)phenyl]acetonitrile
CID 102623812
2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
CID 102623816
2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile
CID 102624589
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
4-N-(2,4-dibromophenyl)-2-methoxybenzene-1,4-diamine
CID 63670354
2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile
CID 102623842
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-[2-amino-5-(3-chloroanilino)phenyl]acetonitrile
CID 102623806
2-[2-amino-5-(quinolin-5-ylamino)phenyl]acetonitrile
CID 102623783
2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
CID 102623761
2-amino-5-(2-bromo-4-fluoroanilino)benzonitrile
CID 115499059

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile (CID 102624038) is 2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile is N#CCc1cc(Nc2ccc(Br)cc2Br)ccc1N.
What is the InChIKey of 2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile?
The InChIKey is JDAIGZCJRLSYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2N3/c15-10-1-4-14(12(16)8-10)19-11-2-3-13(18)9(7-11)5-6-17/h1-4,7-8,19H,5,18H2.
What are the key properties of 2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile?
2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile has a molecular weight of 381.07 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2,4-dibromoanilino)phenyl]acetonitrile is sourced from PubChem (CID 102624038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).