(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine

C8H10BrN — CID 155582876

IUPAC(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine
SMILESC=CC(=C)/C(N)=C\C(=C)Br
InChIInChI=1S/C8H10BrN/c1-4-6(2)8(10)5-7(3)9/h4-5H,1-3,10H2/b8-5+
InChIKeyVBRWMMSDURQXRK-VMPITWQZSA-N
MW200.08 g/mol
LogP2.48
Rot. Bonds3

About (3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine

(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine (PubChem CID 155582876) has the molecular formula C8H10BrN and a molecular weight of 200.08 g/mol. Its IUPAC name is (3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine.

Molecular Properties

Compound Name(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine
PubChem CID155582876
Molecular FormulaC8H10BrN
Molecular Weight200.08 g/mol
Exact Mass199.00
IUPAC Name(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine
SMILESC=CC(=C)/C(N)=C\C(=C)Br
InChIInChI=1S/C8H10BrN/c1-4-6(2)8(10)5-7(3)9/h4-5H,1-3,10H2/b8-5+
InChIKeyVBRWMMSDURQXRK-VMPITWQZSA-N
XLogP2.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.08
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z)-6-methylideneocta-2,4,7-triene-2,5-diamine
CID 144645278
2-bromo-4-methylhexa-1,3,5-triene
CID 91031136
potassium (3E)-5-bromohexa-1,3,5-trien-3-olate
CID 144769155
(2E)-2-(1-aminoethenyl)-4-bromopenta-2,4-dienamide
CID 143996514
(3E,5Z)-5-ethenylhepta-1,3,5-triene-2,3-diamine
CID 163766280
(4E,5E)-5-bromo-4-ethylidene-3-methylidenehepta-1,5-diene
CID 156799565
(2E,4E)-4-bromohepta-2,4,6-trien-3-amine
CID 135198890
carbamodithioic acid;2-chlorobuta-1,3-diene
CID 88511716
(5E)-5-methyl-3,4-dimethylidenehepta-1,5-diene
CID 144801201
(3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal
CID 144851288
(3E,6Z)-6-ethenyl-3-methyl-5-methylidenenona-1,3,6,8-tetraen-2-amine
CID 142924212
(3Z)-4-bromohexa-1,3,5-trien-3-amine;ethane
CID 143722331

Frequently Asked Questions

What is the IUPAC name of (3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine?
The IUPAC name of (3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine (CID 155582876) is (3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine.
What is the SMILES notation for (3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine?
The canonical SMILES for (3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine is C=CC(=C)/C(N)=C\C(=C)Br.
What is the InChIKey of (3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine?
The InChIKey is VBRWMMSDURQXRK-VMPITWQZSA-N. The full InChI is InChI=1S/C8H10BrN/c1-4-6(2)8(10)5-7(3)9/h4-5H,1-3,10H2/b8-5+.
What are the key properties of (3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine?
(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine has a molecular weight of 200.08 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine is sourced from PubChem (CID 155582876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).