4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile

C17H18N2O2 — CID 106102266

IUPAC4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile
SMILESCC1OCCC1(O)CNc1ccc(C#N)c2ccccc12
InChIInChI=1S/C17H18N2O2/c1-12-17(20,8-9-21-12)11-19-16-7-6-13(10-18)14-4-2-3-5-15(14)16/h2-7,12,19-20H,8-9,11H2,1H3
InChIKeyGYBWBTMOGJXMTR-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.66
Rot. Bonds3

About 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile

4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile (PubChem CID 106102266) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile
PubChem CID106102266
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile
SMILESCC1OCCC1(O)CNc1ccc(C#N)c2ccccc12
InChIInChI=1S/C17H18N2O2/c1-12-17(20,8-9-21-12)11-19-16-7-6-13(10-18)14-4-2-3-5-15(14)16/h2-7,12,19-20H,8-9,11H2,1H3
InChIKeyGYBWBTMOGJXMTR-UHFFFAOYSA-N
XLogP2.66
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile (CID 106102266) is 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile is CC1OCCC1(O)CNc1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile?
The InChIKey is GYBWBTMOGJXMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-17(20,8-9-21-12)11-19-16-7-6-13(10-18)14-4-2-3-5-15(14)16/h2-7,12,19-20H,8-9,11H2,1H3.
What are the key properties of 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile?
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]naphthalene-1-carbonitrile is sourced from PubChem (CID 106102266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).