1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol

C16H29NO2 — CID 2845695

IUPAC1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol
SMILESCC(O)CN(CC1=CCC2CC1C2(C)C)CC(C)O
InChIInChI=1S/C16H29NO2/c1-11(18)8-17(9-12(2)19)10-13-5-6-14-7-15(13)16(14,3)4/h5,11-12,14-15,18-19H,6-10H2,1-4H3
InChIKeyHBDPVKUAUOZBLQ-UHFFFAOYSA-N
MW267.41 g/mol
LogP2.04
Rot. Bonds6

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol (PubChem CID 2845695) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol
PubChem CID2845695
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol
SMILESCC(O)CN(CC1=CCC2CC1C2(C)C)CC(C)O
InChIInChI=1S/C16H29NO2/c1-11(18)8-17(9-12(2)19)10-13-5-6-14-7-15(13)16(14,3)4/h5,11-12,14-15,18-19H,6-10H2,1-4H3
InChIKeyHBDPVKUAUOZBLQ-UHFFFAOYSA-N
XLogP2.04
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol?
The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol (CID 2845695) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol.
What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol?
The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol is CC(O)CN(CC1=CCC2CC1C2(C)C)CC(C)O.
What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol?
The InChIKey is HBDPVKUAUOZBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-11(18)8-17(9-12(2)19)10-13-5-6-14-7-15(13)16(14,3)4/h5,11-12,14-15,18-19H,6-10H2,1-4H3.
What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol?
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol has a molecular weight of 267.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxypropyl)amino]propan-2-ol is sourced from PubChem (CID 2845695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).