5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile

C15H16N2O3 — CID 111470533

IUPAC5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNC(CO)c2ccco2)cc1C#N
InChIInChI=1S/C15H16N2O3/c1-19-14-5-4-11(7-12(14)8-16)9-17-13(10-18)15-3-2-6-20-15/h2-7,13,17-18H,9-10H2,1H3
InChIKeySAKULJWMQBQXLX-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.98
Rot. Bonds6

About 5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile

5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile (PubChem CID 111470533) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile
PubChem CID111470533
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNC(CO)c2ccco2)cc1C#N
InChIInChI=1S/C15H16N2O3/c1-19-14-5-4-11(7-12(14)8-16)9-17-13(10-18)15-3-2-6-20-15/h2-7,13,17-18H,9-10H2,1H3
InChIKeySAKULJWMQBQXLX-UHFFFAOYSA-N
XLogP1.98
TPSA78.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(furan-2-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 65335873
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
2-[(3-fluorophenyl)methylamino]-2-(furan-2-yl)ethanol
CID 111470567
5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 111466492
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile
CID 81396043
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609
(1S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81402570
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
2-methoxy-5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 79032872

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile (CID 111470533) is 5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile is COc1ccc(CNC(CO)c2ccco2)cc1C#N.
What is the InChIKey of 5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile?
The InChIKey is SAKULJWMQBQXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-19-14-5-4-11(7-12(14)8-16)9-17-13(10-18)15-3-2-6-20-15/h2-7,13,17-18H,9-10H2,1H3.
What are the key properties of 5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile?
5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile has a molecular weight of 272.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 111470533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).