2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine

C17H31NO — CID 76969111

💊View drug profile → myrtecaine
IUPAC2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyBZRYYBWNOUALTQ-HOTGVXAUSA-N
MW265.44 g/mol
LogP3.73
Rot. Bonds8

About 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine

2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine (PubChem CID 76969111) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine
PubChem CID76969111
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyBZRYYBWNOUALTQ-HOTGVXAUSA-N
XLogP3.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine with MolForge

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Related Compounds

2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]-N,N-diethylethanamine
CID 71851
Myrtecaine hydrochloride
CID 3052017
LJ 2080
CID 3053801
Glycine, N,N-diethyl-, 2-(6,6-dimethylbicyclo(3.1.1)hept-2-en-2-yl)ethyl ester, (1R)-
CID 3073107
N,N-diethyl-2-[(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl)methoxy]ethanamine
CID 338094
Pinaverium impurity 35
CID 3052020
Myrtecaine lauryl sulfate [who-DD]
CID 88506330
Diethyl(2-((3,7,7-trimethylbicyclo(4.1.0)hept-3-en-2-yl)methoxy)ethyl)amine
CID 198529
Myrtecaine lauryl sulfate
CID 132940870
N,N-diethyl-2-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]ethanamine
CID 338087
2-[2-[(1R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine
CID 66584306
N-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-1-enyl)ethoxy]ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 67751429

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine (CID 76969111) is 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine is CCN(CC)CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine?
The InChIKey is BZRYYBWNOUALTQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine?
2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine has a molecular weight of 265.44 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine is sourced from PubChem (CID 76969111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).