2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile

C15H20N2O2 — CID 111579300

IUPAC2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(CNCC2(CO)CC2)cc1
InChIInChI=1S/C15H20N2O2/c1-12(8-16)19-14-4-2-13(3-5-14)9-17-10-15(11-18)6-7-15/h2-5,12,17-18H,6-7,9-11H2,1H3
InChIKeyHHZDOFAZILWONJ-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.84
Rot. Bonds7

About 2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile

2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile (PubChem CID 111579300) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile
PubChem CID111579300
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(CNCC2(CO)CC2)cc1
InChIInChI=1S/C15H20N2O2/c1-12(8-16)19-14-4-2-13(3-5-14)9-17-10-15(11-18)6-7-15/h2-5,12,17-18H,6-7,9-11H2,1H3
InChIKeyHHZDOFAZILWONJ-UHFFFAOYSA-N
XLogP1.84
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile
CID 111421582
N-[[1-(methylaminomethyl)cyclopropyl]methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 115244732
2-[4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]phenoxy]propanenitrile
CID 110932891
[1-[[(4-methylphenyl)methylamino]methyl]cyclopentyl]methanol
CID 113293545
N-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenyl]acetamide
CID 79478656
2-[4-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]phenoxy]acetonitrile
CID 114756105
2-[1-[[[4-(3-methylbutoxy)phenyl]methylamino]methyl]cyclopropyl]ethanol
CID 114750364
[1-[[(4-bromophenyl)methylamino]methyl]cyclobutyl]methanol
CID 115246905
2-(4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80716354
(2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile
CID 124694580
2-[4-[2-(methylamino)propyl]phenoxy]propanenitrile
CID 115494683
[1-[[(4-methoxy-3-methylsulfanylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 111579392

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile?
The IUPAC name of 2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile (CID 111579300) is 2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile is CC(C#N)Oc1ccc(CNCC2(CO)CC2)cc1.
What is the InChIKey of 2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile?
The InChIKey is HHZDOFAZILWONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(8-16)19-14-4-2-13(3-5-14)9-17-10-15(11-18)6-7-15/h2-5,12,17-18H,6-7,9-11H2,1H3.
What are the key properties of 2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile?
2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile has a molecular weight of 260.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile is sourced from PubChem (CID 111579300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).