2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile

C13H16N2O — CID 62396714

IUPAC2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile
SMILESCC1CC1NCc1cccc(OCC#N)c1
InChIInChI=1S/C13H16N2O/c1-10-7-13(10)15-9-11-3-2-4-12(8-11)16-6-5-14/h2-4,8,10,13,15H,6-7,9H2,1H3
InChIKeyRIINUAJNSTWYGQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.09
Rot. Bonds5

About 2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile

2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile (PubChem CID 62396714) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile
PubChem CID62396714
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile
SMILESCC1CC1NCc1cccc(OCC#N)c1
InChIInChI=1S/C13H16N2O/c1-10-7-13(10)15-9-11-3-2-4-12(8-11)16-6-5-14/h2-4,8,10,13,15H,6-7,9H2,1H3
InChIKeyRIINUAJNSTWYGQ-UHFFFAOYSA-N
XLogP2.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[(3-methylcyclopentyl)amino]methyl]phenoxy]acetonitrile
CID 113243187
2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
CID 103902231
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile
CID 106184192
4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide
CID 43791650
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[3-[(oxan-4-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63725761
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 106024147
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile (CID 62396714) is 2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile is CC1CC1NCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile?
The InChIKey is RIINUAJNSTWYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-7-13(10)15-9-11-3-2-4-12(8-11)16-6-5-14/h2-4,8,10,13,15H,6-7,9H2,1H3.
What are the key properties of 2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile?
2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 62396714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).