(4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol

C11H18BrNO — CID 89131533

IUPAC(4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol
SMILESC/C=C(/C=C(\C=C\Br)CN)CCCO
InChIInChI=1S/C11H18BrNO/c1-2-10(4-3-7-14)8-11(9-13)5-6-12/h2,5-6,8,14H,3-4,7,9,13H2,1H3/b6-5+,10-2+,11-8+
InChIKeyDANBNPPBCCWOSR-ZGUYLISFSA-N
MW260.17 g/mol
LogP2.50
Rot. Bonds6

About (4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol

(4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol (PubChem CID 89131533) has the molecular formula C11H18BrNO and a molecular weight of 260.17 g/mol. Its IUPAC name is (4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol.

Molecular Properties

Compound Name(4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol
PubChem CID89131533
Molecular FormulaC11H18BrNO
Molecular Weight260.17 g/mol
Exact Mass259.06
IUPAC Name(4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol
SMILESC/C=C(/C=C(\C=C\Br)CN)CCCO
InChIInChI=1S/C11H18BrNO/c1-2-10(4-3-7-14)8-11(9-13)5-6-12/h2,5-6,8,14H,3-4,7,9,13H2,1H3/b6-5+,10-2+,11-8+
InChIKeyDANBNPPBCCWOSR-ZGUYLISFSA-N
XLogP2.50
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol?
The IUPAC name of (4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol (CID 89131533) is (4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol.
What is the SMILES notation for (4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol?
The canonical SMILES for (4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol is C/C=C(/C=C(\C=C\Br)CN)CCCO.
What is the InChIKey of (4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol?
The InChIKey is DANBNPPBCCWOSR-ZGUYLISFSA-N. The full InChI is InChI=1S/C11H18BrNO/c1-2-10(4-3-7-14)8-11(9-13)5-6-12/h2,5-6,8,14H,3-4,7,9,13H2,1H3/b6-5+,10-2+,11-8+.
What are the key properties of (4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol?
(4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol has a molecular weight of 260.17 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E,7E)-6-(aminomethyl)-8-bromo-4-ethylideneocta-5,7-dien-1-ol is sourced from PubChem (CID 89131533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).