5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile

C17H18N2O2 — CID 107230018

IUPAC5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCc2ccc(CO)cc2)cc1C#N
InChIInChI=1S/C17H18N2O2/c1-21-17-7-6-15(8-16(17)9-18)11-19-10-13-2-4-14(12-20)5-3-13/h2-8,19-20H,10-12H2,1H3
InChIKeyAUUFHPFFKKALGM-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.35
Rot. Bonds6

About 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile

5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile (PubChem CID 107230018) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
PubChem CID107230018
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCc2ccc(CO)cc2)cc1C#N
InChIInChI=1S/C17H18N2O2/c1-21-17-7-6-15(8-16(17)9-18)11-19-10-13-2-4-14(12-20)5-3-13/h2-8,19-20H,10-12H2,1H3
InChIKeyAUUFHPFFKKALGM-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-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 111466492
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
CID 115653368
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
CID 107267897
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609
2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 115320187
2-methoxy-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115652162

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile (CID 107230018) is 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile is COc1ccc(CNCc2ccc(CO)cc2)cc1C#N.
What is the InChIKey of 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is AUUFHPFFKKALGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-21-17-7-6-15(8-16(17)9-18)11-19-10-13-2-4-14(12-20)5-3-13/h2-8,19-20H,10-12H2,1H3.
What are the key properties of 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile?
5-[[[4-(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-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 107230018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).