[(3R,4R)-3-bromooxan-4-yl]methanamine

C6H12BrNO — CID 124709001

IUPAC[(3R,4R)-3-bromooxan-4-yl]methanamine
SMILESNC[C@H]1CCOC[C@@H]1Br
InChIInChI=1S/C6H12BrNO/c7-6-4-9-2-1-5(6)3-8/h5-6H,1-4,8H2/t5-,6+/m1/s1
InChIKeyFSVNRJSUFNTIKR-RITPCOANSA-N
MW194.07 g/mol
LogP0.75
Rot. Bonds1

About [(3R,4R)-3-bromooxan-4-yl]methanamine

[(3R,4R)-3-bromooxan-4-yl]methanamine (PubChem CID 124709001) has the molecular formula C6H12BrNO and a molecular weight of 194.07 g/mol. Its IUPAC name is [(3R,4R)-3-bromooxan-4-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-3-bromooxan-4-yl]methanamine
PubChem CID124709001
Molecular FormulaC6H12BrNO
Molecular Weight194.07 g/mol
Exact Mass193.01
IUPAC Name[(3R,4R)-3-bromooxan-4-yl]methanamine
SMILESNC[C@H]1CCOC[C@@H]1Br
InChIInChI=1S/C6H12BrNO/c7-6-4-9-2-1-5(6)3-8/h5-6H,1-4,8H2/t5-,6+/m1/s1
InChIKeyFSVNRJSUFNTIKR-RITPCOANSA-N
XLogP0.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.07
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorooxan-4-yl)methanamine
CID 84648187
[(3R,4S)-3-methoxyoxan-4-yl]methanamine
CID 67314237
4-bromo-3-(cyclohexylmethyl)oxane
CID 106471634
4-bromo-3-(2-methylsulfanylethyl)oxane
CID 106471751
4-bromo-3-heptyloxane
CID 106471599
(4-phenyloxan-3-yl)methanamine
CID 84772062
4-bromo-3-[(1-methylcyclopentyl)methyl]oxane
CID 130578415
4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane
CID 106471718
4-bromo-3-[(4-ethylphenyl)methyl]oxane
CID 106471612
4-bromo-3-[(4-methylphenyl)methyl]oxane
CID 106471574
2-(oxolan-3-yl)ethanamine
CID 22355254
4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane
CID 106471736

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-bromooxan-4-yl]methanamine?
The IUPAC name of [(3R,4R)-3-bromooxan-4-yl]methanamine (CID 124709001) is [(3R,4R)-3-bromooxan-4-yl]methanamine.
What is the SMILES notation for [(3R,4R)-3-bromooxan-4-yl]methanamine?
The canonical SMILES for [(3R,4R)-3-bromooxan-4-yl]methanamine is NC[C@H]1CCOC[C@@H]1Br.
What is the InChIKey of [(3R,4R)-3-bromooxan-4-yl]methanamine?
The InChIKey is FSVNRJSUFNTIKR-RITPCOANSA-N. The full InChI is InChI=1S/C6H12BrNO/c7-6-4-9-2-1-5(6)3-8/h5-6H,1-4,8H2/t5-,6+/m1/s1.
What are the key properties of [(3R,4R)-3-bromooxan-4-yl]methanamine?
[(3R,4R)-3-bromooxan-4-yl]methanamine has a molecular weight of 194.07 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-bromooxan-4-yl]methanamine is sourced from PubChem (CID 124709001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).