3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C16H27N3 — CID 54894294

IUPAC3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)(NC1CCCCCC1)C2
InChIInChI=1S/C16H27N3/c1-19-14-8-9-15(19)11-16(10-14,12-17)18-13-6-4-2-3-5-7-13/h13-15,18H,2-11H2,1H3
InChIKeyDQHVQINZEQZJSP-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.82
Rot. Bonds2

About 3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 54894294) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID54894294
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)(NC1CCCCCC1)C2
InChIInChI=1S/C16H27N3/c1-19-14-8-9-15(19)11-16(10-14,12-17)18-13-6-4-2-3-5-7-13/h13-15,18H,2-11H2,1H3
InChIKeyDQHVQINZEQZJSP-UHFFFAOYSA-N
XLogP2.82
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 54894294) is 3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is CN1C2CCC1CC(C#N)(NC1CCCCCC1)C2.
What is the InChIKey of 3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is DQHVQINZEQZJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-19-14-8-9-15(19)11-16(10-14,12-17)18-13-6-4-2-3-5-7-13/h13-15,18H,2-11H2,1H3.
What are the key properties of 3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 261.41 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 54894294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).