4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile

C18H20N2O — CID 10039323

IUPAC4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile
SMILESCC1(CO)CCCN(c2ccc(C#N)c3ccccc23)C1
InChIInChI=1S/C18H20N2O/c1-18(13-21)9-4-10-20(12-18)17-8-7-14(11-19)15-5-2-3-6-16(15)17/h2-3,5-8,21H,4,9-10,12-13H2,1H3
InChIKeyXWWSIYGSXIIJNK-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.31
Rot. Bonds2

About 4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile

4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile (PubChem CID 10039323) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile
PubChem CID10039323
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile
SMILESCC1(CO)CCCN(c2ccc(C#N)c3ccccc23)C1
InChIInChI=1S/C18H20N2O/c1-18(13-21)9-4-10-20(12-18)17-8-7-14(11-19)15-5-2-3-6-16(15)17/h2-3,5-8,21H,4,9-10,12-13H2,1H3
InChIKeyXWWSIYGSXIIJNK-UHFFFAOYSA-N
XLogP3.31
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598
1-(4-cyanonaphthalen-1-yl)piperidine-3-carbonitrile
CID 11594114
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
CID 146320254
4-(3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 23080048
4-(3-aminopyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079907
2-(3-hydroxy-3-methylpiperidin-1-yl)quinoline-4-carbonitrile
CID 115871328
[1-(1H-benzimidazol-2-yl)-3-methylpiperidin-3-yl]methanol
CID 133411172
1-(4-cyanonaphthalen-1-yl)piperidine-4-carboxamide
CID 11514656
5-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]-3-methylpentanoic acid
CID 68964276
1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 114890096
4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707389
1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63674101

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile (CID 10039323) is 4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile is CC1(CO)CCCN(c2ccc(C#N)c3ccccc23)C1.
What is the InChIKey of 4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile?
The InChIKey is XWWSIYGSXIIJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-18(13-21)9-4-10-20(12-18)17-8-7-14(11-19)15-5-2-3-6-16(15)17/h2-3,5-8,21H,4,9-10,12-13H2,1H3.
What are the key properties of 4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile?
4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 10039323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).