4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile

C17H18N2O — CID 68707389

IUPAC4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESCC1CC(CO)CN1c1ccc(C#N)c2ccccc12
InChIInChI=1S/C17H18N2O/c1-12-8-13(11-20)10-19(12)17-7-6-14(9-18)15-4-2-3-5-16(15)17/h2-7,12-13,20H,8,10-11H2,1H3
InChIKeyYMOCSEKLIGKZNC-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.92
Rot. Bonds2

About 4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile

4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile (PubChem CID 68707389) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
PubChem CID68707389
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESCC1CC(CO)CN1c1ccc(C#N)c2ccccc12
InChIInChI=1S/C17H18N2O/c1-12-8-13(11-20)10-19(12)17-7-6-14(9-18)15-4-2-3-5-16(15)17/h2-7,12-13,20H,8,10-11H2,1H3
InChIKeyYMOCSEKLIGKZNC-UHFFFAOYSA-N
XLogP2.92
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707777
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
CID 146320254
4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile
CID 11659308
4-[2-(methoxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile
CID 69020003
4-(3-aminopyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079907
4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
CID 68968874
4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile
CID 67551404
2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598
4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile
CID 91325650
4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile
CID 11559047
5-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]-3-methylpentanoic acid
CID 68964276
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-methylbenzonitrile
CID 107927682

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile (CID 68707389) is 4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile is CC1CC(CO)CN1c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The InChIKey is YMOCSEKLIGKZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-8-13(11-20)10-19(12)17-7-6-14(9-18)15-4-2-3-5-16(15)17/h2-7,12-13,20H,8,10-11H2,1H3.
What are the key properties of 4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile has a molecular weight of 266.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 68707389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).