4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile

C16H22N2O — CID 114480410

IUPAC4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCC1CCCCC1O
InChIInChI=1S/C16H22N2O/c1-12-8-13(9-17)6-7-14(12)10-18-11-15-4-2-3-5-16(15)19/h6-8,15-16,18-19H,2-5,10-11H2,1H3
InChIKeyGFTAYCVDSSXULR-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.51
Rot. Bonds4

About 4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile

4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile (PubChem CID 114480410) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile
PubChem CID114480410
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCC1CCCCC1O
InChIInChI=1S/C16H22N2O/c1-12-8-13(9-17)6-7-14(12)10-18-11-15-4-2-3-5-16(15)19/h6-8,15-16,18-19H,2-5,10-11H2,1H3
InChIKeyGFTAYCVDSSXULR-UHFFFAOYSA-N
XLogP2.51
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
4-[[(2-hydroxycyclohexyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115644918
3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile
CID 102664693
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile
CID 114480311
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
CID 114107870
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480507
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 107418224
4-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 64911456
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
3-methyl-4-[[(1-methylcyclobutyl)amino]methyl]benzonitrile
CID 114480814

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile (CID 114480410) is 4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CNCC1CCCCC1O.
What is the InChIKey of 4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile?
The InChIKey is GFTAYCVDSSXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-8-13(9-17)6-7-14(12)10-18-11-15-4-2-3-5-16(15)19/h6-8,15-16,18-19H,2-5,10-11H2,1H3.
What are the key properties of 4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile?
4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).