2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile

C16H16N2O2 — CID 43784672

IUPAC2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2cccc(CO)c2)c1
InChIInChI=1S/C16H16N2O2/c17-7-8-20-16-6-2-3-13(10-16)11-18-15-5-1-4-14(9-15)12-19/h1-6,9-10,18-19H,8,11-12H2
InChIKeyLBWDDMVZBYLNAB-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.69
Rot. Bonds6

About 2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile

2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile (PubChem CID 43784672) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
PubChem CID43784672
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2cccc(CO)c2)c1
InChIInChI=1S/C16H16N2O2/c17-7-8-20-16-6-2-3-13(10-16)11-18-15-5-1-4-14(9-15)12-19/h1-6,9-10,18-19H,8,11-12H2
InChIKeyLBWDDMVZBYLNAB-UHFFFAOYSA-N
XLogP2.69
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile
CID 43790594
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
CID 43721163
2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
CID 43773657
2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile
CID 66169023

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile (CID 43784672) is 2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNc2cccc(CO)c2)c1.
What is the InChIKey of 2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile?
The InChIKey is LBWDDMVZBYLNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-7-8-20-16-6-2-3-13(10-16)11-18-15-5-1-4-14(9-15)12-19/h1-6,9-10,18-19H,8,11-12H2.
What are the key properties of 2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile?
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43784672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).