4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine

C10H18BrNO — CID 123848462

IUPAC4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine
SMILESCOC(C)=CC(CCCN)=C(C)Br
InChIInChI=1S/C10H18BrNO/c1-8(13-3)7-10(9(2)11)5-4-6-12/h7H,4-6,12H2,1-3H3
InChIKeyARJXIVHOQHWBAC-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.94
Rot. Bonds5

About 4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine

4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine (PubChem CID 123848462) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is 4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine.

Molecular Properties

Compound Name4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine
PubChem CID123848462
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine
SMILESCOC(C)=CC(CCCN)=C(C)Br
InChIInChI=1S/C10H18BrNO/c1-8(13-3)7-10(9(2)11)5-4-6-12/h7H,4-6,12H2,1-3H3
InChIKeyARJXIVHOQHWBAC-UHFFFAOYSA-N
XLogP2.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-3-ethyl-7-fluoro-6-methoxyhepta-3,5-dien-1-amine
CID 145615449
(E)-N-fluoro-7-methoxy-6-(2-methylprop-1-enyl)non-6-en-1-amine
CID 143806728
(3Z,4E)-3-ethylidene-5-methoxy-4-methylhepta-4,6-dien-1-amine
CID 144586172

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine?
The IUPAC name of 4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine (CID 123848462) is 4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine.
What is the SMILES notation for 4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine?
The canonical SMILES for 4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine is COC(C)=CC(CCCN)=C(C)Br.
What is the InChIKey of 4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine?
The InChIKey is ARJXIVHOQHWBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO/c1-8(13-3)7-10(9(2)11)5-4-6-12/h7H,4-6,12H2,1-3H3.
What are the key properties of 4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine?
4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine has a molecular weight of 248.16 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethylidene)-6-methoxyhept-5-en-1-amine is sourced from PubChem (CID 123848462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).