5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile

C17H18N2O2 — CID 111466492

IUPAC5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCc2ccccc2CO)cc1C#N
InChIInChI=1S/C17H18N2O2/c1-21-17-7-6-13(8-16(17)9-18)10-19-11-14-4-2-3-5-15(14)12-20/h2-8,19-20H,10-12H2,1H3
InChIKeyUCDJXEJBFKRDSE-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.35
Rot. Bonds6

About 5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile

5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile (PubChem CID 111466492) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
PubChem CID111466492
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCc2ccccc2CO)cc1C#N
InChIInChI=1S/C17H18N2O2/c1-21-17-7-6-13(8-16(17)9-18)10-19-11-14-4-2-3-5-15(14)12-20/h2-8,19-20H,10-12H2,1H3
InChIKeyUCDJXEJBFKRDSE-UHFFFAOYSA-N
XLogP2.35
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609
[2-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 111466497
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
CID 115653368
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
2-methoxy-5-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 65341087
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile (CID 111466492) is 5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile is COc1ccc(CNCc2ccccc2CO)cc1C#N.
What is the InChIKey of 5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is UCDJXEJBFKRDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-21-17-7-6-13(8-16(17)9-18)10-19-11-14-4-2-3-5-15(14)12-20/h2-8,19-20H,10-12H2,1H3.
What are the key properties of 5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile?
5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 111466492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).