5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile

C14H17BrN2O — CID 102632143

IUPAC5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
SMILESCN(c1ccc(Br)cc1C#N)C1CCCCC1O
InChIInChI=1S/C14H17BrN2O/c1-17(13-4-2-3-5-14(13)18)12-7-6-11(15)8-10(12)9-16/h6-8,13-14,18H,2-5H2,1H3
InChIKeyKEUATJRKDKTEBC-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.06
Rot. Bonds2

About 5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile

5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile (PubChem CID 102632143) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
PubChem CID102632143
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
SMILESCN(c1ccc(Br)cc1C#N)C1CCCCC1O
InChIInChI=1S/C14H17BrN2O/c1-17(13-4-2-3-5-14(13)18)12-7-6-11(15)8-10(12)9-16/h6-8,13-14,18H,2-5H2,1H3
InChIKeyKEUATJRKDKTEBC-UHFFFAOYSA-N
XLogP3.06
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
CID 102632167
2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile
CID 102632147
2-[2-(aminomethyl)-5-bromo-N-methylanilino]cyclohexan-1-ol
CID 102631472
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile
CID 114893906
2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile
CID 114894077
4-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
CID 62983263
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102632839
N-acetyl-N-(4-bromo-2-cyanophenyl)acetamide
CID 59418663
2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
CID 102636088
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile (CID 102632143) is 5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile is CN(c1ccc(Br)cc1C#N)C1CCCCC1O.
What is the InChIKey of 5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile?
The InChIKey is KEUATJRKDKTEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-17(13-4-2-3-5-14(13)18)12-7-6-11(15)8-10(12)9-16/h6-8,13-14,18H,2-5H2,1H3.
What are the key properties of 5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile?
5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile is sourced from PubChem (CID 102632143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).