5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine

C13H15Br2NO — CID 70183955

IUPAC5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine
SMILESCOC1(N)CC(Br)(Br)CC=C1c1ccccc1
InChIInChI=1S/C13H15Br2NO/c1-17-13(16)9-12(14,15)8-7-11(13)10-5-3-2-4-6-10/h2-7H,8-9,16H2,1H3
InChIKeyZNRRUFQZUMODMW-UHFFFAOYSA-N
MW361.08 g/mol
LogP3.65
Rot. Bonds2

About 5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine

5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine (PubChem CID 70183955) has the molecular formula C13H15Br2NO and a molecular weight of 361.08 g/mol. Its IUPAC name is 5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine
PubChem CID70183955
Molecular FormulaC13H15Br2NO
Molecular Weight361.08 g/mol
Exact Mass358.95
IUPAC Name5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine
SMILESCOC1(N)CC(Br)(Br)CC=C1c1ccccc1
InChIInChI=1S/C13H15Br2NO/c1-17-13(16)9-12(14,15)8-7-11(13)10-5-3-2-4-6-10/h2-7H,8-9,16H2,1H3
InChIKeyZNRRUFQZUMODMW-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.08
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethoxy-4-phenylcyclohex-3-ene-1,1-diamine
CID 129319267
(3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene
CID 11837589
4,4,6,6-tetrachloro-1-phenylcyclohexene
CID 53412432
3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene
CID 45116827
3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene
CID 170991659
5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene
CID 174457167
trimethoxy-(4-phenyl-1-trimethoxysilylcyclohexa-2,4-dien-1-yl)silane
CID 137350344
1-methoxy-2H-naphthalen-1-amine
CID 141164754
(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237
2-methoxy-2,5-diphenyl-3H-furan
CID 13263851
1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70161917
(1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 68649281

Frequently Asked Questions

What is the IUPAC name of 5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine?
The IUPAC name of 5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine (CID 70183955) is 5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine.
What is the SMILES notation for 5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine?
The canonical SMILES for 5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine is COC1(N)CC(Br)(Br)CC=C1c1ccccc1.
What is the InChIKey of 5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine?
The InChIKey is ZNRRUFQZUMODMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO/c1-17-13(16)9-12(14,15)8-7-11(13)10-5-3-2-4-6-10/h2-7H,8-9,16H2,1H3.
What are the key properties of 5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine?
5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine has a molecular weight of 361.08 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-1-methoxy-2-phenylcyclohex-2-en-1-amine is sourced from PubChem (CID 70183955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).