3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one

C22H33NO2 — CID 110175513

IUPAC3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one
SMILESCC(NCCC(=O)C1CC2CCC1(C)C2(C)C)C(O)c1ccccc1
InChIInChI=1S/C22H33NO2/c1-15(20(25)16-8-6-5-7-9-16)23-13-11-19(24)18-14-17-10-12-22(18,4)21(17,2)3/h5-9,15,17-18,20,23,25H,10-14H2,1-4H3
InChIKeyGAIWLJQTOFCQBZ-UHFFFAOYSA-N
MW343.51 g/mol
LogP4.12
Rot. Bonds7

About 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one

3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one (PubChem CID 110175513) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one.

Molecular Properties

Compound Name3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one
PubChem CID110175513
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one
SMILESCC(NCCC(=O)C1CC2CCC1(C)C2(C)C)C(O)c1ccccc1
InChIInChI=1S/C22H33NO2/c1-15(20(25)16-8-6-5-7-9-16)23-13-11-19(24)18-14-17-10-12-22(18,4)21(17,2)3/h5-9,15,17-18,20,23,25H,10-14H2,1-4H3
InChIKeyGAIWLJQTOFCQBZ-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one?
The IUPAC name of 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one (CID 110175513) is 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one.
What is the SMILES notation for 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one?
The canonical SMILES for 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one is CC(NCCC(=O)C1CC2CCC1(C)C2(C)C)C(O)c1ccccc1.
What is the InChIKey of 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one?
The InChIKey is GAIWLJQTOFCQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-15(20(25)16-8-6-5-7-9-16)23-13-11-19(24)18-14-17-10-12-22(18,4)21(17,2)3/h5-9,15,17-18,20,23,25H,10-14H2,1-4H3.
What are the key properties of 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one?
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one has a molecular weight of 343.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-one is sourced from PubChem (CID 110175513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).