9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride

C13H19ClN2O — CID 68843951

IUPAC9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
SMILESCl.c1ccc(CN2C3CNCC2COC3)cc1
InChIInChI=1S/C13H18N2O.ClH/c1-2-4-11(5-3-1)8-15-12-6-14-7-13(15)10-16-9-12;/h1-5,12-14H,6-10H2;1H
InChIKeyMFCRRPKKRRWDSL-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.28
Rot. Bonds2

About 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride

9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride (PubChem CID 68843951) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
PubChem CID68843951
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
SMILESCl.c1ccc(CN2C3CNCC2COC3)cc1
InChIInChI=1S/C13H18N2O.ClH/c1-2-4-11(5-3-1)8-15-12-6-14-7-13(15)10-16-9-12;/h1-5,12-14H,6-10H2;1H
InChIKeyMFCRRPKKRRWDSL-UHFFFAOYSA-N
XLogP1.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 98043423
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol
CID 171937335
(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
CID 51893403
N-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)hydroxylamine
CID 18507032
9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane
CID 171951604
(1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
CID 58946767
(1R,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane
CID 98049755
9-benzyl-7-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953238
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952918
(1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 162726325
[(2S,6R)-1-benzyl-6-(hydroxymethyl)piperazin-2-yl]methanol
CID 163511125

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The IUPAC name of 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride (CID 68843951) is 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride.
What is the SMILES notation for 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The canonical SMILES for 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride is Cl.c1ccc(CN2C3CNCC2COC3)cc1.
What is the InChIKey of 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The InChIKey is MFCRRPKKRRWDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.ClH/c1-2-4-11(5-3-1)8-15-12-6-14-7-13(15)10-16-9-12;/h1-5,12-14H,6-10H2;1H.
What are the key properties of 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride?
9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride has a molecular weight of 254.76 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride is sourced from PubChem (CID 68843951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).