4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol

C16H29NO2 — CID 115400203

IUPAC4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol
SMILESCC1(C)C(NCC2(O)CCOCC2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H29NO2/c1-14(2)12-4-5-15(3,10-12)13(14)17-11-16(18)6-8-19-9-7-16/h12-13,17-18H,4-11H2,1-3H3/t12-,13?,15+/m0/s1
InChIKeyBEWIEXUQXGSNCV-RMTCENKZSA-N
MW267.41 g/mol
LogP2.33
Rot. Bonds3

About 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol

4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol (PubChem CID 115400203) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol
PubChem CID115400203
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol
SMILESCC1(C)C(NCC2(O)CCOCC2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H29NO2/c1-14(2)12-4-5-15(3,10-12)13(14)17-11-16(18)6-8-19-9-7-16/h12-13,17-18H,4-11H2,1-3H3/t12-,13?,15+/m0/s1
InChIKeyBEWIEXUQXGSNCV-RMTCENKZSA-N
XLogP2.33
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol (CID 115400203) is 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol is CC1(C)C(NCC2(O)CCOCC2)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol?
The InChIKey is BEWIEXUQXGSNCV-RMTCENKZSA-N. The full InChI is InChI=1S/C16H29NO2/c1-14(2)12-4-5-15(3,10-12)13(14)17-11-16(18)6-8-19-9-7-16/h12-13,17-18H,4-11H2,1-3H3/t12-,13?,15+/m0/s1.
What are the key properties of 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol?
4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol has a molecular weight of 267.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 115400203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).