4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile

C12H16N2O2 — CID 63052980

IUPAC4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile
SMILESCNC(C#N)CCOc1ccc(CO)cc1
InChIInChI=1S/C12H16N2O2/c1-14-11(8-13)6-7-16-12-4-2-10(9-15)3-5-12/h2-5,11,14-15H,6-7,9H2,1H3
InChIKeyJTKSPQNZROUSBA-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.06
Rot. Bonds6

About 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile

4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile (PubChem CID 63052980) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile
PubChem CID63052980
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile
SMILESCNC(C#N)CCOc1ccc(CO)cc1
InChIInChI=1S/C12H16N2O2/c1-14-11(8-13)6-7-16-12-4-2-10(9-15)3-5-12/h2-5,11,14-15H,6-7,9H2,1H3
InChIKeyJTKSPQNZROUSBA-UHFFFAOYSA-N
XLogP1.06
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenoxy)-2-(methylamino)butanenitrile
CID 63028632
2-(methylamino)-4-naphthalen-2-yloxybutanenitrile
CID 63028831
methyl 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanoate
CID 63041495
2-(ethylamino)-4-(4-propoxyphenoxy)butanenitrile
CID 63028658
[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol
CID 118229822
[4-[9-[4-(hydroxymethyl)phenoxy]nonoxy]phenyl]methanol
CID 102040147
3-[4-(hydroxymethyl)phenoxy]-2-(methylamino)propan-1-ol
CID 64810173
4-(4-ethoxyphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028231
4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile
CID 107744385
2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 55143143
3-[4-(2-hydroxyethyl)phenoxy]-2-(propan-2-ylamino)propanenitrile
CID 107709808
4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile
CID 107667821

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile?
The IUPAC name of 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile (CID 63052980) is 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile is CNC(C#N)CCOc1ccc(CO)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile?
The InChIKey is JTKSPQNZROUSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14-11(8-13)6-7-16-12-4-2-10(9-15)3-5-12/h2-5,11,14-15H,6-7,9H2,1H3.
What are the key properties of 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile?
4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile has a molecular weight of 220.27 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile is sourced from PubChem (CID 63052980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).