3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile

C16H22N2O2 — CID 106133266

IUPAC3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNCC1CCC(O)CC1
InChIInChI=1S/C16H22N2O2/c1-20-16-7-4-13(9-17)8-14(16)11-18-10-12-2-5-15(19)6-3-12/h4,7-8,12,15,18-19H,2-3,5-6,10-11H2,1H3
InChIKeyFRLHRQRQLAIUOK-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.21
Rot. Bonds5

About 3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile

3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile (PubChem CID 106133266) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
PubChem CID106133266
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNCC1CCC(O)CC1
InChIInChI=1S/C16H22N2O2/c1-20-16-7-4-13(9-17)8-14(16)11-18-10-12-2-5-15(19)6-3-12/h4,7-8,12,15,18-19H,2-3,5-6,10-11H2,1H3
InChIKeyFRLHRQRQLAIUOK-UHFFFAOYSA-N
XLogP2.21
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106125148
4-[[(2-methoxy-5-methylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106126443
4-[[(5-bromo-2-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106126796
3-fluoro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 106133058
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270829
3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile
CID 113428864
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile
CID 106129842
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
CID 114756535
4-[[(5-fluoro-2-methoxyphenyl)methylamino]methyl]cyclohexan-1-amine
CID 115213425
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
4-methoxy-3-[[(3-methoxycyclobutyl)amino]methyl]benzonitrile
CID 114119316

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile (CID 106133266) is 3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CNCC1CCC(O)CC1.
What is the InChIKey of 3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile?
The InChIKey is FRLHRQRQLAIUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-16-7-4-13(9-17)8-14(16)11-18-10-12-2-5-15(19)6-3-12/h4,7-8,12,15,18-19H,2-3,5-6,10-11H2,1H3.
What are the key properties of 3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile?
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 106133266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).