3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile

C16H21BrN2 — CID 43722809

IUPAC3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
SMILESCC1CC(Nc2ccc(C#N)cc2Br)CC(C)(C)C1
InChIInChI=1S/C16H21BrN2/c1-11-6-13(9-16(2,3)8-11)19-15-5-4-12(10-18)7-14(15)17/h4-5,7,11,13,19H,6,8-9H2,1-3H3
InChIKeyMEIDJAVECYTOLD-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.95
Rot. Bonds2

About 3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile

3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile (PubChem CID 43722809) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
PubChem CID43722809
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
SMILESCC1CC(Nc2ccc(C#N)cc2Br)CC(C)(C)C1
InChIInChI=1S/C16H21BrN2/c1-11-6-13(9-16(2,3)8-11)19-15-5-4-12(10-18)7-14(15)17/h4-5,7,11,13,19H,6,8-9H2,1-3H3
InChIKeyMEIDJAVECYTOLD-UHFFFAOYSA-N
XLogP4.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082
3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
CID 82797222
3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile
CID 82798190
4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43681600
4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 130201997
3-bromo-4-[(3-ethylcyclopentyl)amino]benzonitrile
CID 64502119
N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 107790779
3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile
CID 107428188
2,6-dibromo-4-methyl-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63425329
2,5-dichloro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63418656
2-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 118318364
3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile
CID 115418275

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile (CID 43722809) is 3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile is CC1CC(Nc2ccc(C#N)cc2Br)CC(C)(C)C1.
What is the InChIKey of 3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
The InChIKey is MEIDJAVECYTOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-11-6-13(9-16(2,3)8-11)19-15-5-4-12(10-18)7-14(15)17/h4-5,7,11,13,19H,6,8-9H2,1-3H3.
What are the key properties of 3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile has a molecular weight of 321.26 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 43722809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).