1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane

C16H28N2 — CID 757352

IUPAC1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C16H28N2/c1-16(2)14-6-5-13(15(16)11-14)12-18-8-4-7-17(3)9-10-18/h5,14-15H,4,6-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyBBENGLXYHDKPHE-GJZGRUSLSA-N
MW248.41 g/mol
LogP2.62
Rot. Bonds2

About 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane

1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane (PubChem CID 757352) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane
PubChem CID757352
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C16H28N2/c1-16(2)14-6-5-13(15(16)11-14)12-18-8-4-7-17(3)9-10-18/h5,14-15H,4,6-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyBBENGLXYHDKPHE-GJZGRUSLSA-N
XLogP2.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane (CID 757352) is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane is CN1CCCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1.
What is the InChIKey of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane?
The InChIKey is BBENGLXYHDKPHE-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H28N2/c1-16(2)14-6-5-13(15(16)11-14)12-18-8-4-7-17(3)9-10-18/h5,14-15H,4,6-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane?
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane has a molecular weight of 248.41 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 757352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).