2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile

C17H18N2O2 — CID 43784671

IUPAC2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile
SMILESCC(Nc1cccc(CO)c1)c1ccc(OCC#N)cc1
InChIInChI=1S/C17H18N2O2/c1-13(19-16-4-2-3-14(11-16)12-20)15-5-7-17(8-6-15)21-10-9-18/h2-8,11,13,19-20H,10,12H2,1H3
InChIKeyFSDKYPHRFJLTRU-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.25
Rot. Bonds6

About 2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile

2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile (PubChem CID 43784671) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile
PubChem CID43784671
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile
SMILESCC(Nc1cccc(CO)c1)c1ccc(OCC#N)cc1
InChIInChI=1S/C17H18N2O2/c1-13(19-16-4-2-3-14(11-16)12-20)15-5-7-17(8-6-15)21-10-9-18/h2-8,11,13,19-20H,10,12H2,1H3
InChIKeyFSDKYPHRFJLTRU-UHFFFAOYSA-N
XLogP3.25
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile
CID 43721178
2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile
CID 107705213
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 65468956
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile
CID 43721240
[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenyl]urea
CID 43784748
2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43104190
[3-[1-(3-chlorophenyl)ethylamino]phenyl]methanol
CID 43715072
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
[3-[1-[3-(difluoromethoxy)phenyl]ethylamino]phenyl]methanol
CID 43714977
[3-[1-(2,4-dimethoxyphenyl)ethylamino]phenyl]methanol
CID 43715117

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile (CID 43784671) is 2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile is CC(Nc1cccc(CO)c1)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile?
The InChIKey is FSDKYPHRFJLTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-13(19-16-4-2-3-14(11-16)12-20)15-5-7-17(8-6-15)21-10-9-18/h2-8,11,13,19-20H,10,12H2,1H3.
What are the key properties of 2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile?
2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 43784671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).