6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine

C10H16BrNO — CID 123529544

IUPAC6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine
SMILESC=C1CC(Br)C(N)C2CCCOC12
InChIInChI=1S/C10H16BrNO/c1-6-5-8(11)9(12)7-3-2-4-13-10(6)7/h7-10H,1-5,12H2
InChIKeyVFGUYCGYCSXQTE-UHFFFAOYSA-N
MW246.15 g/mol
LogP1.83
Rot. Bonds

About 6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine

6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine (PubChem CID 123529544) has the molecular formula C10H16BrNO and a molecular weight of 246.15 g/mol. Its IUPAC name is 6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine.

Molecular Properties

Compound Name6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine
PubChem CID123529544
Molecular FormulaC10H16BrNO
Molecular Weight246.15 g/mol
Exact Mass245.04
IUPAC Name6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine
SMILESC=C1CC(Br)C(N)C2CCCOC12
InChIInChI=1S/C10H16BrNO/c1-6-5-8(11)9(12)7-3-2-4-13-10(6)7/h7-10H,1-5,12H2
InChIKeyVFGUYCGYCSXQTE-UHFFFAOYSA-N
XLogP1.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-oxabicyclo[4.1.0]heptan-7-amine;hydrochloride
CID 119031067
2-(3,5-dichlorophenyl)oxan-3-amine
CID 79365419
(2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine
CID 170204877
(2R,3S)-2-phenyloxan-3-amine
CID 131044940
(1S,6S,7S)-2-oxabicyclo[4.2.0]octan-7-amine
CID 97308025
2-cyclopentyl-3-methylideneoxolane
CID 88988813
(1S,6R)-2-oxabicyclo[4.2.0]octan-7-amine
CID 136589254
2-(oxolan-2-yl)cyclopentan-1-amine
CID 45098422
3-bromo-2-fluorooxane
CID 14433712
8-fluoro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydrochromene
CID 123177508
2-(4-methylsulfanylphenyl)oxan-3-amine
CID 79364958
(2R,3R)-2-pyridin-4-yloxan-3-amine
CID 124709129

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine?
The IUPAC name of 6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine (CID 123529544) is 6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine.
What is the SMILES notation for 6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine?
The canonical SMILES for 6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine is C=C1CC(Br)C(N)C2CCCOC12.
What is the InChIKey of 6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine?
The InChIKey is VFGUYCGYCSXQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO/c1-6-5-8(11)9(12)7-3-2-4-13-10(6)7/h7-10H,1-5,12H2.
What are the key properties of 6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine?
6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine has a molecular weight of 246.15 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methylidene-2,3,4,4a,5,6,7,8a-octahydrochromen-5-amine is sourced from PubChem (CID 123529544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).