2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile

C18H20N2O — CID 43721247

IUPAC2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile
SMILESCCC(Nc1cccc(OCC#N)c1)c1ccc(C)cc1
InChIInChI=1S/C18H20N2O/c1-3-18(15-9-7-14(2)8-10-15)20-16-5-4-6-17(13-16)21-12-11-19/h4-10,13,18,20H,3,12H2,1-2H3
InChIKeyCQHGRIVUZYXZGQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.46
Rot. Bonds6

About 2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile

2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile (PubChem CID 43721247) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile
PubChem CID43721247
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile
SMILESCCC(Nc1cccc(OCC#N)c1)c1ccc(C)cc1
InChIInChI=1S/C18H20N2O/c1-3-18(15-9-7-14(2)8-10-15)20-16-5-4-6-17(13-16)21-12-11-19/h4-10,13,18,20H,3,12H2,1-2H3
InChIKeyCQHGRIVUZYXZGQ-UHFFFAOYSA-N
XLogP4.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[1-(2-fluorophenyl)propylamino]phenoxy]acetonitrile
CID 115994291
3-[1-(4-methylphenyl)propylamino]phenol
CID 43207013
3-methoxy-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43196395
3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline
CID 43109716
N-(1-phenylpropyl)-3-propoxyaniline
CID 43693763
4-[1-(3-propoxyanilino)propyl]phenol
CID 43693694
2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile
CID 43721178
3-(methoxymethyl)-N-[1-(4-methylphenyl)propyl]aniline
CID 43672248
[3-[1-(4-methylphenyl)propylamino]phenyl]methanol
CID 43715171
2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile
CID 43721240
2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43721190
methyl 2-[3-(cyanomethoxy)anilino]propanoate
CID 66172112

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile (CID 43721247) is 2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile is CCC(Nc1cccc(OCC#N)c1)c1ccc(C)cc1.
What is the InChIKey of 2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile?
The InChIKey is CQHGRIVUZYXZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-3-18(15-9-7-14(2)8-10-15)20-16-5-4-6-17(13-16)21-12-11-19/h4-10,13,18,20H,3,12H2,1-2H3.
What are the key properties of 2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile?
2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43721247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).