3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile

C15H16N2O3 — CID 60901515

IUPAC3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNCc2ccco2)c1
InChIInChI=1S/C15H16N2O3/c16-8-12-3-1-4-14(7-12)20-11-13(18)9-17-10-15-5-2-6-19-15/h1-7,13,17-18H,9-11H2
InChIKeyQASORUWIVQDNSD-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.68
Rot. Bonds7

About 3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile

3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile (PubChem CID 60901515) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile
PubChem CID60901515
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNCc2ccco2)c1
InChIInChI=1S/C15H16N2O3/c16-8-12-3-1-4-14(7-12)20-11-13(18)9-17-10-15-5-2-6-19-15/h1-7,13,17-18H,9-11H2
InChIKeyQASORUWIVQDNSD-UHFFFAOYSA-N
XLogP1.68
TPSA78.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(furan-2-ylmethylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 7223566
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
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(2S)-1-(4-chloro-3-methylphenoxy)-3-(furan-2-ylmethylamino)propan-2-ol
CID 41300610
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
CID 79100947
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
CID 62640687
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile
CID 83229717
5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile
CID 111466527
3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
CID 106129921
3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile
CID 114467656

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile (CID 60901515) is 3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile is N#Cc1cccc(OCC(O)CNCc2ccco2)c1.
What is the InChIKey of 3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile?
The InChIKey is QASORUWIVQDNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-8-12-3-1-4-14(7-12)20-11-13(18)9-17-10-15-5-2-6-19-15/h1-7,13,17-18H,9-11H2.
What are the key properties of 3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile?
3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 60901515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).