1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol

C9H16BrNO3 — CID 131000963

IUPAC1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol
SMILESOC(CBr)CN1C2COCC1COC2
InChIInChI=1S/C9H16BrNO3/c10-1-9(12)2-11-7-3-13-5-8(11)6-14-4-7/h7-9,12H,1-6H2
InChIKeyCCTUQKFDLFSBNT-UHFFFAOYSA-N
MW266.13 g/mol
LogP-0.16
Rot. Bonds3

About 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol

1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol (PubChem CID 131000963) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol
PubChem CID131000963
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Name1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol
SMILESOC(CBr)CN1C2COCC1COC2
InChIInChI=1S/C9H16BrNO3/c10-1-9(12)2-11-7-3-13-5-8(11)6-14-4-7/h7-9,12H,1-6H2
InChIKeyCCTUQKFDLFSBNT-UHFFFAOYSA-N
XLogP-0.16
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol with MolForge

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Related Compounds

1-chloro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propan-2-ol
CID 164661066
1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 104959987
1-(3-azabicyclo[3.2.0]heptan-3-yl)-3-bromopropan-2-ol
CID 164659265
9-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane
CID 90360516
1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol
CID 112561422
8-(2-methylbutyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 170083724
1-bromo-3-[4-(dimethylamino)piperidin-1-yl]propan-2-ol
CID 112561270
ethane;8-ethyl-3-oxa-8-azabicyclo[3.2.1]octane
CID 169243186
8-[(2R)-3-methoxy-2-methylpropyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170083312
1-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)-2-methylpropan-2-amine
CID 130941505
1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol
CID 114681046
1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol
CID 112561820

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol?
The IUPAC name of 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol (CID 131000963) is 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol is OC(CBr)CN1C2COCC1COC2.
What is the InChIKey of 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol?
The InChIKey is CCTUQKFDLFSBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c10-1-9(12)2-11-7-3-13-5-8(11)6-14-4-7/h7-9,12H,1-6H2.
What are the key properties of 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol?
1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol has a molecular weight of 266.13 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol is sourced from PubChem (CID 131000963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).