3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile

C18H20N2O — CID 60878569

IUPAC3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
SMILESCC(C)NCc1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H20N2O/c1-14(2)20-12-15-6-8-18(9-7-15)21-13-17-5-3-4-16(10-17)11-19/h3-10,14,20H,12-13H2,1-2H3
InChIKeyMWZPXYIEUQNBAM-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.64
Rot. Bonds6

About 3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile

3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile (PubChem CID 60878569) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
PubChem CID60878569
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
SMILESCC(C)NCc1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H20N2O/c1-14(2)20-12-15-6-8-18(9-7-15)21-13-17-5-3-4-16(10-17)11-19/h3-10,14,20H,12-13H2,1-2H3
InChIKeyMWZPXYIEUQNBAM-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide
CID 91032921
3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 54912123
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile
CID 51952383
3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile
CID 142033881
N-[[4-[(4-methoxyphenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62459407
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
N-[[4-[(4-bromophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 63497866
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile
CID 94152394

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile (CID 60878569) is 3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile is CC(C)NCc1ccc(OCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is MWZPXYIEUQNBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14(2)20-12-15-6-8-18(9-7-15)21-13-17-5-3-4-16(10-17)11-19/h3-10,14,20H,12-13H2,1-2H3.
What are the key properties of 3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile?
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60878569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).