(1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine

C10H18BrNO4 — CID 102382177

IUPAC(1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine
SMILESCOCO[C@H]1C[C@@H](N)C(Br)=C[C@H]1OCOC
InChIInChI=1S/C10H18BrNO4/c1-13-5-15-9-3-7(11)8(12)4-10(9)16-6-14-2/h3,8-10H,4-6,12H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyXZWQRSZECOOODX-BBBLOLIVSA-N
MW296.16 g/mol
LogP0.97
Rot. Bonds6

About (1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine

(1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine (PubChem CID 102382177) has the molecular formula C10H18BrNO4 and a molecular weight of 296.16 g/mol. Its IUPAC name is (1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name(1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine
PubChem CID102382177
Molecular FormulaC10H18BrNO4
Molecular Weight296.16 g/mol
Exact Mass295.04
IUPAC Name(1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine
SMILESCOCO[C@H]1C[C@@H](N)C(Br)=C[C@H]1OCOC
InChIInChI=1S/C10H18BrNO4/c1-13-5-15-9-3-7(11)8(12)4-10(9)16-6-14-2/h3,8-10H,4-6,12H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyXZWQRSZECOOODX-BBBLOLIVSA-N
XLogP0.97
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,4R,5S,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine
CID 17755074
(1R,4R,5R,6R)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155050
(1R,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155051
(1S,4R,5R,6R)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155052
(1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155053
(1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine
CID 102382170

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine?
The IUPAC name of (1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine (CID 102382177) is (1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine.
What is the SMILES notation for (1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine?
The canonical SMILES for (1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine is COCO[C@H]1C[C@@H](N)C(Br)=C[C@H]1OCOC.
What is the InChIKey of (1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine?
The InChIKey is XZWQRSZECOOODX-BBBLOLIVSA-N. The full InChI is InChI=1S/C10H18BrNO4/c1-13-5-15-9-3-7(11)8(12)4-10(9)16-6-14-2/h3,8-10H,4-6,12H2,1-2H3/t8-,9-,10+/m1/s1.
What are the key properties of (1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine?
(1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine has a molecular weight of 296.16 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine is sourced from PubChem (CID 102382177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).