2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile

C18H20N2O — CID 43769041

IUPAC2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
SMILESCCCc1ccc(NCc2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C18H20N2O/c1-2-3-15-4-8-17(9-5-15)20-14-16-6-10-18(11-7-16)21-13-12-19/h4-11,20H,2-3,13-14H2,1H3
InChIKeyYJRHGTHUAKNEGQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.15
Rot. Bonds7

About 2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile

2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile (PubChem CID 43769041) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
PubChem CID43769041
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
SMILESCCCc1ccc(NCc2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C18H20N2O/c1-2-3-15-4-8-17(9-5-15)20-14-16-6-10-18(11-7-16)21-13-12-19/h4-11,20H,2-3,13-14H2,1H3
InChIKeyYJRHGTHUAKNEGQ-UHFFFAOYSA-N
XLogP4.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile
CID 66399036
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 43764961
2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
CID 63051864
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
CID 66410713
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43776610
2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
CID 43786107
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile (CID 43769041) is 2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile is CCCc1ccc(NCc2ccc(OCC#N)cc2)cc1.
What is the InChIKey of 2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile?
The InChIKey is YJRHGTHUAKNEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-3-15-4-8-17(9-5-15)20-14-16-6-10-18(11-7-16)21-13-12-19/h4-11,20H,2-3,13-14H2,1H3.
What are the key properties of 2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile?
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43769041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).