3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile

C15H19BrN2O — CID 82809081

IUPAC3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1CCC(O)(CNc2ccc(C#N)cc2Br)CC1
InChIInChI=1S/C15H19BrN2O/c1-11-4-6-15(19,7-5-11)10-18-14-3-2-12(9-17)8-13(14)16/h2-3,8,11,18-19H,4-7,10H2,1H3
InChIKeyMHMAVVBHTNGCBI-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.67
Rot. Bonds3

About 3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile

3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile (PubChem CID 82809081) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
PubChem CID82809081
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1CCC(O)(CNc2ccc(C#N)cc2Br)CC1
InChIInChI=1S/C15H19BrN2O/c1-11-4-6-15(19,7-5-11)10-18-14-3-2-12(9-17)8-13(14)16/h2-3,8,11,18-19H,4-7,10H2,1H3
InChIKeyMHMAVVBHTNGCBI-UHFFFAOYSA-N
XLogP3.67
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 65118368
3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile
CID 103865995
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile
CID 113400664
3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 81294291
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
CID 79978703
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
1-[(2-amino-4-methylanilino)methyl]-4-methylcyclohexan-1-ol
CID 65115401
1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 116736031
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile (CID 82809081) is 3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile is CC1CCC(O)(CNc2ccc(C#N)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
The InChIKey is MHMAVVBHTNGCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-11-4-6-15(19,7-5-11)10-18-14-3-2-12(9-17)8-13(14)16/h2-3,8,11,18-19H,4-7,10H2,1H3.
What are the key properties of 3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile has a molecular weight of 323.23 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 82809081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).