9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride

C13H17Cl2NO2 — CID 11630672

IUPAC9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride
SMILESCl.ClC12COCC(COC1)N2Cc1ccccc1
InChIInChI=1S/C13H16ClNO2.ClH/c14-13-9-16-7-12(8-17-10-13)15(13)6-11-4-2-1-3-5-11;/h1-5,12H,6-10H2;1H
InChIKeyNSXYARGOFZMRBG-UHFFFAOYSA-N
MW290.19 g/mol
LogP2.27
Rot. Bonds2

About 9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride

9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride (PubChem CID 11630672) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride
PubChem CID11630672
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride
SMILESCl.ClC12COCC(COC1)N2Cc1ccccc1
InChIInChI=1S/C13H16ClNO2.ClH/c14-13-9-16-7-12(8-17-10-13)15(13)6-11-4-2-1-3-5-11;/h1-5,12H,6-10H2;1H
InChIKeyNSXYARGOFZMRBG-UHFFFAOYSA-N
XLogP2.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 68843951
(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 98043423
(7R)-8-benzyl-7-propan-2-yl-2,5-dioxa-8-azaspiro[3.4]octane
CID 99770557
9-benzyl-7-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953238
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol
CID 171937335
9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952918
9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane
CID 171951604
N-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)hydroxylamine
CID 18507032
9-benzyl-7-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952771
5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile
CID 19960963
9-benzyl-2-methyl-4-oxa-1,9-diazaspiro[5.5]undecane
CID 83488700
9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952314

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride?
The IUPAC name of 9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride (CID 11630672) is 9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride.
What is the SMILES notation for 9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride?
The canonical SMILES for 9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride is Cl.ClC12COCC(COC1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride?
The InChIKey is NSXYARGOFZMRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2.ClH/c14-13-9-16-7-12(8-17-10-13)15(13)6-11-4-2-1-3-5-11;/h1-5,12H,6-10H2;1H.
What are the key properties of 9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride?
9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride has a molecular weight of 290.19 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-chloro-3,7-dioxa-9-azabicyclo[3.3.1]nonane;hydrochloride is sourced from PubChem (CID 11630672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).