2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile

C13H24N2O — CID 79382333

IUPAC2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile
SMILESCN(CC(C)(C)O)C1CCCCCC1C#N
InChIInChI=1S/C13H24N2O/c1-13(2,16)10-15(3)12-8-6-4-5-7-11(12)9-14/h11-12,16H,4-8,10H2,1-3H3
InChIKeyKQNLHTZNJLNXIS-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.16
Rot. Bonds3

About 2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile

2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile (PubChem CID 79382333) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile
PubChem CID79382333
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile
SMILESCN(CC(C)(C)O)C1CCCCCC1C#N
InChIInChI=1S/C13H24N2O/c1-13(2,16)10-15(3)12-8-6-4-5-7-11(12)9-14/h11-12,16H,4-8,10H2,1-3H3
InChIKeyKQNLHTZNJLNXIS-UHFFFAOYSA-N
XLogP2.16
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile (CID 79382333) is 2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile is CN(CC(C)(C)O)C1CCCCCC1C#N.
What is the InChIKey of 2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile?
The InChIKey is KQNLHTZNJLNXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-13(2,16)10-15(3)12-8-6-4-5-7-11(12)9-14/h11-12,16H,4-8,10H2,1-3H3.
What are the key properties of 2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile?
2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile has a molecular weight of 224.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methylpropyl)-methylamino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 79382333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).