1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C21H31NO — CID 19085935

IUPAC1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)C1C2CCC(CC1c1ccc(C(CC)CC)cc1)N2
InChIInChI=1S/C21H31NO/c1-4-14(5-2)15-7-9-16(10-8-15)18-13-17-11-12-19(22-17)21(18)20(23)6-3/h7-10,14,17-19,21-22H,4-6,11-13H2,1-3H3
InChIKeyXRABBHXHIQAWAC-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.79
Rot. Bonds6

About 1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 19085935) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID19085935
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)C1C2CCC(CC1c1ccc(C(CC)CC)cc1)N2
InChIInChI=1S/C21H31NO/c1-4-14(5-2)15-7-9-16(10-8-15)18-13-17-11-12-19(22-17)21(18)20(23)6-3/h7-10,14,17-19,21-22H,4-6,11-13H2,1-3H3
InChIKeyXRABBHXHIQAWAC-UHFFFAOYSA-N
XLogP4.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 19085935) is 1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)C1C2CCC(CC1c1ccc(C(CC)CC)cc1)N2.
What is the InChIKey of 1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is XRABBHXHIQAWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-4-14(5-2)15-7-9-16(10-8-15)18-13-17-11-12-19(22-17)21(18)20(23)6-3/h7-10,14,17-19,21-22H,4-6,11-13H2,1-3H3.
What are the key properties of 1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 313.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-pentan-3-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 19085935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).