2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile

C13H18BrN3 — CID 114894145

IUPAC2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
SMILESCCCCC(CN)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C13H18BrN3/c1-2-3-4-12(9-16)17-13-6-5-11(14)7-10(13)8-15/h5-7,12,17H,2-4,9,16H2,1H3
InChIKeyOUQZDGQFYUXOSL-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.25
Rot. Bonds6

About 2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile

2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile (PubChem CID 114894145) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile.

Molecular Properties

Compound Name2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
PubChem CID114894145
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
SMILESCCCCC(CN)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C13H18BrN3/c1-2-3-4-12(9-16)17-13-6-5-11(14)7-10(13)8-15/h5-7,12,17H,2-4,9,16H2,1H3
InChIKeyOUQZDGQFYUXOSL-UHFFFAOYSA-N
XLogP3.25
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile
CID 80703850
5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
CID 114893688
(2S)-2-amino-N-(4-bromo-2-cyanophenyl)hexanamide
CID 107146322
5-fluoro-2-(octan-4-ylamino)benzonitrile
CID 106024591
5-fluoro-2-(heptan-3-ylamino)benzonitrile
CID 82015181
2-N-(3-bromophenyl)hexane-1,2-diamine
CID 65377694
5-bromo-2-(1-phenylbutylamino)benzonitrile
CID 82708742
5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
CID 97350205
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile?
The IUPAC name of 2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile (CID 114894145) is 2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile.
What is the SMILES notation for 2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile?
The canonical SMILES for 2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile is CCCCC(CN)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile?
The InChIKey is OUQZDGQFYUXOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-2-3-4-12(9-16)17-13-6-5-11(14)7-10(13)8-15/h5-7,12,17H,2-4,9,16H2,1H3.
What are the key properties of 2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile?
2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile has a molecular weight of 296.21 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile is sourced from PubChem (CID 114894145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).