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

C15H14BrN3 — CID 102623764

IUPAC2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile
SMILESCc1ccc(Nc2ccc(N)c(CC#N)c2)c(Br)c1
InChIInChI=1S/C15H14BrN3/c1-10-2-5-15(13(16)8-10)19-12-3-4-14(18)11(9-12)6-7-17/h2-5,8-9,19H,6,18H2,1H3
InChIKeyUENLFTOQQWFAQY-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.15
Rot. Bonds3

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

2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile (PubChem CID 102623764) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile
PubChem CID102623764
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile
SMILESCc1ccc(Nc2ccc(N)c(CC#N)c2)c(Br)c1
InChIInChI=1S/C15H14BrN3/c1-10-2-5-15(13(16)8-10)19-12-3-4-14(18)11(9-12)6-7-17/h2-5,8-9,19H,6,18H2,1H3
InChIKeyUENLFTOQQWFAQY-UHFFFAOYSA-N
XLogP4.15
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.15
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-(2,4-dibromoanilino)phenyl]acetonitrile
CID 102624038
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-(2-chloroanilino)phenyl]acetonitrile
CID 102623812
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine
CID 63671115
2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile
CID 102623842
2-[2-amino-5-(3-chloroanilino)phenyl]acetonitrile
CID 102623806
2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
CID 102623761
2-[2-amino-5-(quinolin-5-ylamino)phenyl]acetonitrile
CID 102623783
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
4-N-(2-bromophenyl)-2-methylbenzene-1,4-diamine
CID 43436298

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile (CID 102623764) is 2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile is Cc1ccc(Nc2ccc(N)c(CC#N)c2)c(Br)c1.
What is the InChIKey of 2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile?
The InChIKey is UENLFTOQQWFAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-10-2-5-15(13(16)8-10)19-12-3-4-14(18)11(9-12)6-7-17/h2-5,8-9,19H,6,18H2,1H3.
What are the key properties of 2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile?
2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.15, 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-bromo-4-methylanilino)phenyl]acetonitrile is sourced from PubChem (CID 102623764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).