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

C15H27NO — CID 933625

IUPAC2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol
SMILESCCCN(CCO)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C15H27NO/c1-4-7-16(8-9-17)11-12-5-6-13-10-14(12)15(13,2)3/h5,13-14,17H,4,6-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyMPKIIGPFHJAQPX-KBPBESRZSA-N
MW237.39 g/mol
LogP2.68
Rot. Bonds6

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

2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol (PubChem CID 933625) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol.

Molecular Properties

Compound Name2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol
PubChem CID933625
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol
SMILESCCCN(CCO)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C15H27NO/c1-4-7-16(8-9-17)11-12-5-6-13-10-14(12)15(13,2)3/h5,13-14,17H,4,6-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyMPKIIGPFHJAQPX-KBPBESRZSA-N
XLogP2.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
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 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol?
The IUPAC name of 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol (CID 933625) is 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol.
What is the SMILES notation for 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol?
The canonical SMILES for 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol is CCCN(CCO)CC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol?
The InChIKey is MPKIIGPFHJAQPX-KBPBESRZSA-N. The full InChI is InChI=1S/C15H27NO/c1-4-7-16(8-9-17)11-12-5-6-13-10-14(12)15(13,2)3/h5,13-14,17H,4,6-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol?
2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol has a molecular weight of 237.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-propylamino]ethanol is sourced from PubChem (CID 933625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).