1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone

C17H24N2O — CID 158509553

IUPAC1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN)c1
InChIInChI=1S/C17H24N2O/c1-12(20)13-3-2-4-14(9-13)15-10-16-5-6-17(11-15)19(16)8-7-18/h2-4,9,15-17H,5-8,10-11,18H2,1H3/t15?,16-,17+
InChIKeyHKWOIMZSJCSZNT-ALOPSCKCSA-N
MW272.39 g/mol
LogP2.56
Rot. Bonds4

About 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone

1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone (PubChem CID 158509553) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone
PubChem CID158509553
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN)c1
InChIInChI=1S/C17H24N2O/c1-12(20)13-3-2-4-14(9-13)15-10-16-5-6-17(11-15)19(16)8-7-18/h2-4,9,15-17H,5-8,10-11,18H2,1H3/t15?,16-,17+
InChIKeyHKWOIMZSJCSZNT-ALOPSCKCSA-N
XLogP2.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone with MolForge

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Related Compounds

3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate
CID 87301479
2-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanamine
CID 59042142
3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 143770530
3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67153329
3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184642
3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183266
3-[8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896205
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 84693841
3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 129168869
3-[8-[2-[cyclohexylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183776
methyl N-[2-[(1S,5R)-3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-(cyclohexylmethyl)carbamate
CID 155542270
3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896361

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone (CID 158509553) is 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone is CC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN)c1.
What is the InChIKey of 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone?
The InChIKey is HKWOIMZSJCSZNT-ALOPSCKCSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12(20)13-3-2-4-14(9-13)15-10-16-5-6-17(11-15)19(16)8-7-18/h2-4,9,15-17H,5-8,10-11,18H2,1H3/t15?,16-,17+.
What are the key properties of 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone?
1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone has a molecular weight of 272.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone is sourced from PubChem (CID 158509553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).