3-bromo-4-(octan-2-ylamino)benzonitrile

C15H21BrN2 — CID 43722804

IUPAC3-bromo-4-(octan-2-ylamino)benzonitrile
SMILESCCCCCCC(C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C15H21BrN2/c1-3-4-5-6-7-12(2)18-15-9-8-13(11-17)10-14(15)16/h8-10,12,18H,3-7H2,1-2H3
InChIKeyCVUKVWFTSFCLHB-UHFFFAOYSA-N
MW309.25 g/mol
LogP5.09
Rot. Bonds7

About 3-bromo-4-(octan-2-ylamino)benzonitrile

3-bromo-4-(octan-2-ylamino)benzonitrile (PubChem CID 43722804) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 3-bromo-4-(octan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(octan-2-ylamino)benzonitrile
PubChem CID43722804
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name3-bromo-4-(octan-2-ylamino)benzonitrile
SMILESCCCCCCC(C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C15H21BrN2/c1-3-4-5-6-7-12(2)18-15-9-8-13(11-17)10-14(15)16/h8-10,12,18H,3-7H2,1-2H3
InChIKeyCVUKVWFTSFCLHB-UHFFFAOYSA-N
XLogP5.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.25
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile
CID 43687065
5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
3-amino-4-(hexan-2-ylamino)benzonitrile
CID 62196415
2-bromo-4-fluoro-N-heptan-2-ylaniline
CID 43119311
2-bromo-N-nonan-2-ylaniline
CID 43129843
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 78943845
methyl 2-(2-bromo-4-cyanoanilino)hexanoate
CID 114001969
3-bromo-4-(heptan-2-ylamino)benzoic acid
CID 82800896
4-bromo-2,3-dichloro-N-octan-2-ylaniline
CID 107787672
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(octan-2-ylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(octan-2-ylamino)benzonitrile (CID 43722804) is 3-bromo-4-(octan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(octan-2-ylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(octan-2-ylamino)benzonitrile is CCCCCCC(C)Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(octan-2-ylamino)benzonitrile?
The InChIKey is CVUKVWFTSFCLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-3-4-5-6-7-12(2)18-15-9-8-13(11-17)10-14(15)16/h8-10,12,18H,3-7H2,1-2H3.
What are the key properties of 3-bromo-4-(octan-2-ylamino)benzonitrile?
3-bromo-4-(octan-2-ylamino)benzonitrile has a molecular weight of 309.25 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(octan-2-ylamino)benzonitrile is sourced from PubChem (CID 43722804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).