3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one

C14H16N2O — CID 96801563

IUPAC3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one
SMILESNCCC(=O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C14H16N2O/c15-7-6-13(17)12-9-16-8-2-4-10-3-1-5-11(12)14(10)16/h1,3,5,9H,2,4,6-8,15H2
InChIKeyCVCBNWCXWNWRHM-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.12
Rot. Bonds3

About 3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one

3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one (PubChem CID 96801563) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one
PubChem CID96801563
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one
SMILESNCCC(=O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C14H16N2O/c15-7-6-13(17)12-9-16-8-2-4-10-3-1-5-11(12)14(10)16/h1,3,5,9H,2,4,6-8,15H2
InChIKeyCVCBNWCXWNWRHM-UHFFFAOYSA-N
XLogP2.12
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone
CID 59404399
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one
CID 58329544
2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid
CID 22556838
N-benzyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132412
[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanamine
CID 116983772
N-tert-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132388
N-[(2R)-butan-2-yl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132384
N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132380
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-2-amine
CID 116983721
N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]acetamide
CID 16743294
[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
CID 116983775
4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132752

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one?
The IUPAC name of 3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one (CID 96801563) is 3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one is NCCC(=O)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one?
The InChIKey is CVCBNWCXWNWRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c15-7-6-13(17)12-9-16-8-2-4-10-3-1-5-11(12)14(10)16/h1,3,5,9H,2,4,6-8,15H2.
What are the key properties of 3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one?
3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one has a molecular weight of 228.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one is sourced from PubChem (CID 96801563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).