N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine

C18H34N2 — CID 5333478

IUPACN'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine
SMILESCCN(CC)CCN(CC)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H34N2/c1-6-19(7-2)11-12-20(8-3)14-15-9-10-16-13-17(15)18(16,4)5/h9,16-17H,6-8,10-14H2,1-5H3/t16-,17-/m0/s1
InChIKeyOVMMTMSZLIDYRV-IRXDYDNUSA-N
MW278.48 g/mol
LogP3.64
Rot. Bonds8

About N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine

N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine (PubChem CID 5333478) has the molecular formula C18H34N2 and a molecular weight of 278.48 g/mol. Its IUPAC name is N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine
PubChem CID5333478
Molecular FormulaC18H34N2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC NameN'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine
SMILESCCN(CC)CCN(CC)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H34N2/c1-6-19(7-2)11-12-20(8-3)14-15-9-10-16-13-17(15)18(16,4)5/h9,16-17H,6-8,10-14H2,1-5H3/t16-,17-/m0/s1
InChIKeyOVMMTMSZLIDYRV-IRXDYDNUSA-N
XLogP3.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 53.64
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 N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine?
The IUPAC name of N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine (CID 5333478) is N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine.
What is the SMILES notation for N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine?
The canonical SMILES for N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine is CCN(CC)CCN(CC)CC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine?
The InChIKey is OVMMTMSZLIDYRV-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H34N2/c1-6-19(7-2)11-12-20(8-3)14-15-9-10-16-13-17(15)18(16,4)5/h9,16-17H,6-8,10-14H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine?
N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine has a molecular weight of 278.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N,N,N'-triethylethane-1,2-diamine is sourced from PubChem (CID 5333478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).