5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile

C12H16BrN3 — CID 114894134

IUPAC5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile
SMILESCNCCCN(C)c1ccc(Br)cc1C#N
InChIInChI=1S/C12H16BrN3/c1-15-6-3-7-16(2)12-5-4-11(13)8-10(12)9-14/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyLEXWAQKGVQZTGU-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.37
Rot. Bonds5

About 5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile

5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile (PubChem CID 114894134) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile
PubChem CID114894134
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile
SMILESCNCCCN(C)c1ccc(Br)cc1C#N
InChIInChI=1S/C12H16BrN3/c1-15-6-3-7-16(2)12-5-4-11(13)8-10(12)9-14/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyLEXWAQKGVQZTGU-UHFFFAOYSA-N
XLogP2.37
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromoindoline
CID 3411566
N-benzyl-4-bromoaniline
CID 961575
6-Bromo-1,2,3,4-tetrahydroquinoline
CID 4715029
N-(4-bromophenyl)-N',N'-diethylpropane-1,3-diamine
CID 44399278
(2S)-5-bromo-2-methyl-2,3-dihydro-1H-indole
CID 40815975
6-Bromo-2,2,4-trimethyl-1,2-dihydroquinoline
CID 10729464
(2R)-5-bromo-2-methyl-2,3-dihydro-1H-indole
CID 11984031
4-Bromo-N,2-diethylaniline
CID 23053415
5-Bromoindoline-7-carbonitrile
CID 68605986
6-Bromo-2-methyl-1,2,3,4-tetrahydroquinoline
CID 264808
4-bromo-N,2-dimethylaniline
CID 22042599
7-Bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10561250

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile (CID 114894134) is 5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile is CNCCCN(C)c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile?
The InChIKey is LEXWAQKGVQZTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-15-6-3-7-16(2)12-5-4-11(13)8-10(12)9-14/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of 5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile?
5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile has a molecular weight of 282.19 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile is sourced from PubChem (CID 114894134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).