2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile

C12H16N2O2 — CID 111421582

IUPAC2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(CNCCO)cc1
InChIInChI=1S/C12H16N2O2/c1-10(8-13)16-12-4-2-11(3-5-12)9-14-6-7-15/h2-5,10,14-15H,6-7,9H2,1H3
InChIKeyAHLRVXNYPPMTPU-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.06
Rot. Bonds6

About 2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile

2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile (PubChem CID 111421582) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile
PubChem CID111421582
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(CNCCO)cc1
InChIInChI=1S/C12H16N2O2/c1-10(8-13)16-12-4-2-11(3-5-12)9-14-6-7-15/h2-5,10,14-15H,6-7,9H2,1H3
InChIKeyAHLRVXNYPPMTPU-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile
CID 111579300
2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile
CID 110932891
2-[(4-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17292349
2-[4-[2-(methylamino)propyl]phenoxy]propanenitrile
CID 115494683
2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol
CID 17210721
2-[6-[(4-methoxyphenyl)methylamino]hexylamino]ethanol
CID 22006364
2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile
CID 76915200
2-[4-(4-methylphenyl)phenoxy]propanenitrile
CID 22688508
2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile
CID 111753663
(2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile
CID 124694580
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
4-[2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]phenol
CID 61236557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile?
The IUPAC name of 2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile (CID 111421582) is 2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile is CC(C#N)Oc1ccc(CNCCO)cc1.
What is the InChIKey of 2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile?
The InChIKey is AHLRVXNYPPMTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-10(8-13)16-12-4-2-11(3-5-12)9-14-6-7-15/h2-5,10,14-15H,6-7,9H2,1H3.
What are the key properties of 2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile?
2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile 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-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile is sourced from PubChem (CID 111421582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).