3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile

C12H16N2O — CID 107230612

IUPAC3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNCc1cccc(CO)c1
InChIInChI=1S/C12H16N2O/c1-10(6-13)7-14-8-11-3-2-4-12(5-11)9-15/h2-5,10,14-15H,7-9H2,1H3
InChIKeyLQKOZUKKIZXCOK-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.43
Rot. Bonds5

About 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile

3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile (PubChem CID 107230612) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile
PubChem CID107230612
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNCc1cccc(CO)c1
InChIInChI=1S/C12H16N2O/c1-10(6-13)7-14-8-11-3-2-4-12(5-11)9-15/h2-5,10,14-15H,7-9H2,1H3
InChIKeyLQKOZUKKIZXCOK-UHFFFAOYSA-N
XLogP1.43
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropan-1-ol
CID 107230392
3-[(2-cyanopropylamino)methyl]benzamide
CID 63277351
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile
CID 43242659
3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanamide
CID 107230401
3-[[3-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol
CID 107230520
methyl 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107230736
2-methyl-3-(pyridin-3-ylmethylamino)propanenitrile
CID 43242702
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile
CID 62646735
N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide
CID 55101214
[3-[(butan-2-ylamino)methyl]phenyl]methanol
CID 115717741
1-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropan-2-ol
CID 107230534

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile (CID 107230612) is 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile is CC(C#N)CNCc1cccc(CO)c1.
What is the InChIKey of 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile?
The InChIKey is LQKOZUKKIZXCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10(6-13)7-14-8-11-3-2-4-12(5-11)9-15/h2-5,10,14-15H,7-9H2,1H3.
What are the key properties of 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile?
3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile has a molecular weight of 204.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 107230612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).