(1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C20H39NO — CID 102243064

IUPAC(1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCCCCN(CCCC)CC[C@@]12CC[C@@H](C[C@]1(C)O)C2(C)C
InChIInChI=1S/C20H39NO/c1-6-8-13-21(14-9-7-2)15-12-20-11-10-17(18(20,3)4)16-19(20,5)22/h17,22H,6-16H2,1-5H3/t17-,19-,20+/m0/s1
InChIKeyNNMAUQPQELCVKZ-YSIASYRMSA-N
MW309.54 g/mol
LogP4.86
Rot. Bonds9

About (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 102243064) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID102243064
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC Name(1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCCCCN(CCCC)CC[C@@]12CC[C@@H](C[C@]1(C)O)C2(C)C
InChIInChI=1S/C20H39NO/c1-6-8-13-21(14-9-7-2)15-12-20-11-10-17(18(20,3)4)16-19(20,5)22/h17,22H,6-16H2,1-5H3/t17-,19-,20+/m0/s1
InChIKeyNNMAUQPQELCVKZ-YSIASYRMSA-N
XLogP4.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(1R,2R,4R,7S)-1,7-bis(bromomethyl)-2,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 99960802
(1R,2S,4R,7R)-1,7-bis(bromomethyl)-2,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 125033645
(1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol
CID 174767686
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
2-[2-(1-adamantyl)ethyl-butylamino]ethanol
CID 60689159
N,N-dibutylbutan-1-amine;trihydrate
CID 173345147
N,N-dibutylbutan-1-amine;tetrahydrate
CID 172865997
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 25136841
[1-amino-2-[2-(dibutylamino)ethyl]cyclopentyl]methanol
CID 79571226
boric acid;bis(N,N-dibutylbutan-1-amine)
CID 172841761
bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol
CID 66848286

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 102243064) is (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CCCCN(CCCC)CC[C@@]12CC[C@@H](C[C@]1(C)O)C2(C)C.
What is the InChIKey of (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is NNMAUQPQELCVKZ-YSIASYRMSA-N. The full InChI is InChI=1S/C20H39NO/c1-6-8-13-21(14-9-7-2)15-12-20-11-10-17(18(20,3)4)16-19(20,5)22/h17,22H,6-16H2,1-5H3/t17-,19-,20+/m0/s1.
What are the key properties of (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 309.54 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 102243064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).