N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine

C9H17NO3 — CID 116986826

IUPACN-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine
SMILESCC(C)NCC12OCC(CO1)CO2
InChIInChI=1S/C9H17NO3/c1-7(2)10-6-9-11-3-8(4-12-9)5-13-9/h7-8,10H,3-6H2,1-2H3
InChIKeyUVQADXFMUQRJOP-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.33
Rot. Bonds3

About N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine

N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine (PubChem CID 116986826) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine
PubChem CID116986826
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC NameN-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine
SMILESCC(C)NCC12OCC(CO1)CO2
InChIInChI=1S/C9H17NO3/c1-7(2)10-6-9-11-3-8(4-12-9)5-13-9/h7-8,10H,3-6H2,1-2H3
InChIKeyUVQADXFMUQRJOP-UHFFFAOYSA-N
XLogP0.33
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylcyclopropyl)methyl]propan-2-amine
CID 66026004
2-[(propan-2-ylamino)methyl]adamantan-2-ol
CID 62774121
N-[(4-ethyloxan-4-yl)methyl]propan-2-amine
CID 62905554
N-[[4-(2-methylpropyl)oxan-4-yl]methyl]propan-2-amine
CID 62905553
N-[[4-(aminomethyl)oxan-4-yl]methyl]propan-2-amine
CID 115440025
N-methyl-3-[(propan-2-ylamino)methyl]oxetan-3-amine
CID 169202617
N-[(1-propan-2-yloxycyclohexyl)methyl]propan-2-amine
CID 62107127
N-[[1-(isocyanomethyl)cyclopropyl]methyl]propan-2-amine
CID 177278672
N-methyl-1-[1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine
CID 116986909
N-[(1-methylcyclopentyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115889581
4-propan-2-yl-1-[(propan-2-ylamino)methyl]cycloheptan-1-ol
CID 65090686
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
CID 84670127

Frequently Asked Questions

What is the IUPAC name of N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine?
The IUPAC name of N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine (CID 116986826) is N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine.
What is the SMILES notation for N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine?
The canonical SMILES for N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine is CC(C)NCC12OCC(CO1)CO2.
What is the InChIKey of N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine?
The InChIKey is UVQADXFMUQRJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)10-6-9-11-3-8(4-12-9)5-13-9/h7-8,10H,3-6H2,1-2H3.
What are the key properties of N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine?
N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine has a molecular weight of 187.24 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine is sourced from PubChem (CID 116986826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).