5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile

C16H18N2O3 — CID 111466527

IUPAC5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile
SMILESCc1cccc(OCC(O)CNCc2ccc(C#N)o2)c1
InChIInChI=1S/C16H18N2O3/c1-12-3-2-4-14(7-12)20-11-13(19)9-18-10-16-6-5-15(8-17)21-16/h2-7,13,18-19H,9-11H2,1H3
InChIKeyOWHHVFGXJOLBMU-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.99
Rot. Bonds7

About 5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile

5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile (PubChem CID 111466527) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile
PubChem CID111466527
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile
SMILESCc1cccc(OCC(O)CNCc2ccc(C#N)o2)c1
InChIInChI=1S/C16H18N2O3/c1-12-3-2-4-14(7-12)20-11-13(19)9-18-10-16-6-5-15(8-17)21-16/h2-7,13,18-19H,9-11H2,1H3
InChIKeyOWHHVFGXJOLBMU-UHFFFAOYSA-N
XLogP1.99
TPSA78.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632284
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846
3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile
CID 60901515
1-[(2,5-difluorophenyl)methylamino]-3-(3-methylphenoxy)propan-2-ol
CID 110906225
1-[[4-(dimethylamino)phenyl]methylamino]-3-(3-methylphenoxy)propan-2-ol
CID 110906230
3-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 111434676
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]acetamide
CID 60902288
3-ethyl-1-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]pentan-2-ol
CID 106285812
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-3-(3-methylphenoxy)propan-2-ol
CID 111434675
1-(4-chloro-3-methylphenoxy)-3-[(5-methylfuran-2-yl)methylamino]propan-2-ol
CID 62523170
1-(3-methylphenoxy)-3-(3-phenylpropylamino)propan-2-ol;hydrochloride
CID 117067234
2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol
CID 106176703

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile (CID 111466527) is 5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile is Cc1cccc(OCC(O)CNCc2ccc(C#N)o2)c1.
What is the InChIKey of 5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile?
The InChIKey is OWHHVFGXJOLBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-3-2-4-14(7-12)20-11-13(19)9-18-10-16-6-5-15(8-17)21-16/h2-7,13,18-19H,9-11H2,1H3.
What are the key properties of 5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile?
5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile has a molecular weight of 286.33 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]furan-2-carbonitrile is sourced from PubChem (CID 111466527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).