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

C14H12BrN3 — CID 107787207

IUPAC4-(3-amino-2-methylanilino)-3-bromobenzonitrile
SMILESCc1c(N)cccc1Nc1ccc(C#N)cc1Br
InChIInChI=1S/C14H12BrN3/c1-9-12(17)3-2-4-13(9)18-14-6-5-10(8-16)7-11(14)15/h2-7,18H,17H2,1H3
InChIKeySHEYTIIXZNFTQQ-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.95
Rot. Bonds2

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

4-(3-amino-2-methylanilino)-3-bromobenzonitrile (PubChem CID 107787207) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 4-(3-amino-2-methylanilino)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(3-amino-2-methylanilino)-3-bromobenzonitrile
PubChem CID107787207
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name4-(3-amino-2-methylanilino)-3-bromobenzonitrile
SMILESCc1c(N)cccc1Nc1ccc(C#N)cc1Br
InChIInChI=1S/C14H12BrN3/c1-9-12(17)3-2-4-13(9)18-14-6-5-10(8-16)7-11(14)15/h2-7,18H,17H2,1H3
InChIKeySHEYTIIXZNFTQQ-UHFFFAOYSA-N
XLogP3.95
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.95
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

3-bromo-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 82797410
4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile
CID 107787222
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
2-(2-bromo-4-cyanoanilino)-6-fluorobenzonitrile
CID 82798506
3-bromo-4-(2-propan-2-ylanilino)benzonitrile
CID 82797986
4-[(6-amino-2-pyridinyl)amino]-3-bromobenzonitrile
CID 114002267
3-bromo-4-(2-propylanilino)benzonitrile
CID 82797891
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile
CID 107787232
3-amino-4-(2-bromo-4-cyanoanilino)benzamide
CID 107787268
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylanilino)-3-bromobenzonitrile?
The IUPAC name of 4-(3-amino-2-methylanilino)-3-bromobenzonitrile (CID 107787207) is 4-(3-amino-2-methylanilino)-3-bromobenzonitrile.
What is the SMILES notation for 4-(3-amino-2-methylanilino)-3-bromobenzonitrile?
The canonical SMILES for 4-(3-amino-2-methylanilino)-3-bromobenzonitrile is Cc1c(N)cccc1Nc1ccc(C#N)cc1Br.
What is the InChIKey of 4-(3-amino-2-methylanilino)-3-bromobenzonitrile?
The InChIKey is SHEYTIIXZNFTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c1-9-12(17)3-2-4-13(9)18-14-6-5-10(8-16)7-11(14)15/h2-7,18H,17H2,1H3.
What are the key properties of 4-(3-amino-2-methylanilino)-3-bromobenzonitrile?
4-(3-amino-2-methylanilino)-3-bromobenzonitrile has a molecular weight of 302.18 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylanilino)-3-bromobenzonitrile is sourced from PubChem (CID 107787207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).