2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile

C13H17BrN2 — CID 114880605

IUPAC2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile
SMILESCC(C)CC(C)Nc1cccc(Br)c1C#N
InChIInChI=1S/C13H17BrN2/c1-9(2)7-10(3)16-13-6-4-5-12(14)11(13)8-15/h4-6,9-10,16H,7H2,1-3H3
InChIKeyNZLDEGWSAYMECZ-UHFFFAOYSA-N
MW281.20 g/mol
LogP4.17
Rot. Bonds4

About 2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile

2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile (PubChem CID 114880605) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile
PubChem CID114880605
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile
SMILESCC(C)CC(C)Nc1cccc(Br)c1C#N
InChIInChI=1S/C13H17BrN2/c1-9(2)7-10(3)16-13-6-4-5-12(14)11(13)8-15/h4-6,9-10,16H,7H2,1-3H3
InChIKeyNZLDEGWSAYMECZ-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
CID 43580259
2-bromo-6-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 107153383
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
CID 114881397
2-bromo-6-(1-cyclobutylethylamino)benzonitrile
CID 114881422
2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
CID 106283074
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 114884515
2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 114881241
2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504
2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile
CID 114881173
3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114880360
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile?
The IUPAC name of 2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile (CID 114880605) is 2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile is CC(C)CC(C)Nc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile?
The InChIKey is NZLDEGWSAYMECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-9(2)7-10(3)16-13-6-4-5-12(14)11(13)8-15/h4-6,9-10,16H,7H2,1-3H3.
What are the key properties of 2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile?
2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile has a molecular weight of 281.20 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile is sourced from PubChem (CID 114880605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).