1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile

C16H28N2O — CID 81468362

IUPAC1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(C2(O)CC(C)N(C)C2)CC1
InChIInChI=1S/C16H28N2O/c1-12(2)14-5-7-15(10-17,8-6-14)16(19)9-13(3)18(4)11-16/h12-14,19H,5-9,11H2,1-4H3
InChIKeyCQKQNXWGXWYDLA-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.80
Rot. Bonds2

About 1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 81468362) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID81468362
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(C2(O)CC(C)N(C)C2)CC1
InChIInChI=1S/C16H28N2O/c1-12(2)14-5-7-15(10-17,8-6-14)16(19)9-13(3)18(4)11-16/h12-14,19H,5-9,11H2,1-4H3
InChIKeyCQKQNXWGXWYDLA-UHFFFAOYSA-N
XLogP2.80
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)cyclohexane-1-carbonitrile
CID 81468574
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
CID 79129220
1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79123575
1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79128577
1-(1-hydroxy-3-propan-2-ylcyclobutyl)cyclobutane-1-carbonitrile
CID 103565491
1-(1-hydroxy-3,3-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79132970
1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79131840
1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile
CID 79131258
1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile
CID 107450654
4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile
CID 79123865
1-(1-hydroxy-3-methylcyclobutyl)cyclopropane-1-carbonitrile
CID 130513311

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 81468362) is 1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1CCC(C#N)(C2(O)CC(C)N(C)C2)CC1.
What is the InChIKey of 1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is CQKQNXWGXWYDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-12(2)14-5-7-15(10-17,8-6-14)16(19)9-13(3)18(4)11-16/h12-14,19H,5-9,11H2,1-4H3.
What are the key properties of 1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 264.41 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 81468362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).