1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one

C16H30N2O — CID 61233873

IUPAC1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1C2CCC1CC(N)C2)CC(C)(C)C
InChIInChI=1S/C16H30N2O/c1-11(10-16(2,3)4)7-15(19)18-13-5-6-14(18)9-12(17)8-13/h11-14H,5-10,17H2,1-4H3
InChIKeyDDDHKUKXVZXUOR-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.93
Rot. Bonds3

About 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one (PubChem CID 61233873) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one
PubChem CID61233873
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1C2CCC1CC(N)C2)CC(C)(C)C
InChIInChI=1S/C16H30N2O/c1-11(10-16(2,3)4)7-15(19)18-13-5-6-14(18)9-12(17)8-13/h11-14H,5-10,17H2,1-4H3
InChIKeyDDDHKUKXVZXUOR-UHFFFAOYSA-N
XLogP2.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbutan-1-one
CID 61233677
N-[(3-aminocyclobutyl)methyl]-3,5,5-trimethylhexanamide
CID 66006223
1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 63595847
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-hydroxypropan-1-one
CID 130002803
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-cyclopropylpropan-1-one
CID 83149167
(5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 146425848
(3R)-3,5,5-trimethylhexanoyl chloride
CID 7171810
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 62372863
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone
CID 63105003
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)nonan-1-one
CID 65427706
(3R)-3,5,5-trimethyl-1-piperazin-1-ylhexan-1-one
CID 93256892
3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one
CID 66203790

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one (CID 61233873) is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one is CC(CC(=O)N1C2CCC1CC(N)C2)CC(C)(C)C.
What is the InChIKey of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one?
The InChIKey is DDDHKUKXVZXUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-11(10-16(2,3)4)7-15(19)18-13-5-6-14(18)9-12(17)8-13/h11-14H,5-10,17H2,1-4H3.
What are the key properties of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one?
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one has a molecular weight of 266.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 61233873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).