2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile

C12H16N2O2 — CID 43776316

IUPAC2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCC(CO)NCc1ccc(OCC#N)cc1
InChIInChI=1S/C12H16N2O2/c1-10(9-15)14-8-11-2-4-12(5-3-11)16-7-6-13/h2-5,10,14-15H,7-9H2,1H3
InChIKeyHTYVZQGWBOVHBO-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.06
Rot. Bonds6

About 2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile

2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 43776316) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
PubChem CID43776316
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCC(CO)NCc1ccc(OCC#N)cc1
InChIInChI=1S/C12H16N2O2/c1-10(9-15)14-8-11-2-4-12(5-3-11)16-7-6-13/h2-5,10,14-15H,7-9H2,1H3
InChIKeyHTYVZQGWBOVHBO-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

2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol
CID 115656403
2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 63011584
2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 61223958
methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
CID 60781956
2-[(4-propoxyphenyl)methylamino]propan-1-ol
CID 43499524
2-[4-[[(2-hydroxy-1-phenylethyl)amino]methyl]phenoxy]acetonitrile
CID 63182209
2-[[4-(cyanomethoxy)phenyl]methylamino]-N,4-dimethylpentanamide
CID 43792120
2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile
CID 93027675
4-[(1-hydroxypropan-2-ylamino)methyl]phenol
CID 43499774
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile
CID 62635400
N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide
CID 60957207

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile (CID 43776316) is 2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile is CC(CO)NCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is HTYVZQGWBOVHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-10(9-15)14-8-11-2-4-12(5-3-11)16-7-6-13/h2-5,10,14-15H,7-9H2,1H3.
What are the key properties of 2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile?
2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile 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 2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43776316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).