2-(3-amino-5-methylanilino)-4-bromobenzonitrile

C14H12BrN3 — CID 107797158

IUPAC2-(3-amino-5-methylanilino)-4-bromobenzonitrile
SMILESCc1cc(N)cc(Nc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C14H12BrN3/c1-9-4-12(17)7-13(5-9)18-14-6-11(15)3-2-10(14)8-16/h2-7,18H,17H2,1H3
InChIKeyHOHDZSIHWWAGHS-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.95
Rot. Bonds2

About 2-(3-amino-5-methylanilino)-4-bromobenzonitrile

2-(3-amino-5-methylanilino)-4-bromobenzonitrile (PubChem CID 107797158) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 2-(3-amino-5-methylanilino)-4-bromobenzonitrile.

Molecular Properties

Compound Name2-(3-amino-5-methylanilino)-4-bromobenzonitrile
PubChem CID107797158
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name2-(3-amino-5-methylanilino)-4-bromobenzonitrile
SMILESCc1cc(N)cc(Nc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C14H12BrN3/c1-9-4-12(17)7-13(5-9)18-14-6-11(15)3-2-10(14)8-16/h2-7,18H,17H2,1H3
InChIKeyHOHDZSIHWWAGHS-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

2-[(5-amino-3-pyridinyl)amino]-4-bromobenzonitrile
CID 107801738
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337
3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
CID 112647051
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
4-bromo-2-[4-(dimethylamino)anilino]benzonitrile
CID 114901483
5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
CID 112647670
4-(5-bromo-2-cyanoanilino)benzamide
CID 114901303
4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 115980818
2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787
4-bromo-2-(methylamino)benzonitrile
CID 24903089
4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
CID 81282579

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methylanilino)-4-bromobenzonitrile?
The IUPAC name of 2-(3-amino-5-methylanilino)-4-bromobenzonitrile (CID 107797158) is 2-(3-amino-5-methylanilino)-4-bromobenzonitrile.
What is the SMILES notation for 2-(3-amino-5-methylanilino)-4-bromobenzonitrile?
The canonical SMILES for 2-(3-amino-5-methylanilino)-4-bromobenzonitrile is Cc1cc(N)cc(Nc2cc(Br)ccc2C#N)c1.
What is the InChIKey of 2-(3-amino-5-methylanilino)-4-bromobenzonitrile?
The InChIKey is HOHDZSIHWWAGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c1-9-4-12(17)7-13(5-9)18-14-6-11(15)3-2-10(14)8-16/h2-7,18H,17H2,1H3.
What are the key properties of 2-(3-amino-5-methylanilino)-4-bromobenzonitrile?
2-(3-amino-5-methylanilino)-4-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 2-(3-amino-5-methylanilino)-4-bromobenzonitrile is sourced from PubChem (CID 107797158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).