(2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol

C8H13NO — CID 142901983

IUPAC(2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol
SMILESC=C/C(=C\C(O)=C/C)CN
InChIInChI=1S/C8H13NO/c1-3-7(6-9)5-8(10)4-2/h3-5,10H,1,6,9H2,2H3/b7-5+,8-4+
InChIKeyJBJROBWXSUOBHG-JBVHCYJISA-N
MW139.20 g/mol
LogP1.52
Rot. Bonds3

About (2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol

(2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol (PubChem CID 142901983) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol
PubChem CID142901983
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol
SMILESC=C/C(=C\C(O)=C/C)CN
InChIInChI=1S/C8H13NO/c1-3-7(6-9)5-8(10)4-2/h3-5,10H,1,6,9H2,2H3/b7-5+,8-4+
InChIKeyJBJROBWXSUOBHG-JBVHCYJISA-N
XLogP1.52
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.52
H-Bond Donors ≤ 52
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

(3E)-4-[(fluoroamino)methyl]hexa-1,3,5-trien-2-ol
CID 144467796
(2Z,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
CID 88860175
(2Z,4E)-3-(aminomethyl)-6-methylhepta-2,4-dien-4-ol
CID 89044202
(3Z,5E)-7-amino-6-methylhepta-3,5-diene-3,4-diol
CID 89185801
3-(Aminomethyl)cyclohepta-1,3,6-trien-1-ol
CID 89381340
(3E,5E)-8-amino-6-methylocta-1,3,5-trien-3-ol
CID 89381343
(2E,4Z)-6-aminohexa-2,4-dien-3-ol
CID 89546379
(3Z,5E)-8-amino-6-methylocta-1,3,5-triene-3,4-diol
CID 89679060
(2E,4E,6E)-2-methyl-1-(methylamino)nona-2,4,6-trien-4-ol
CID 132044721
(2E,4Z,6Z)-8-aminoocta-2,4,6-trien-3-ol
CID 132263644
(2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
CID 137393695
(2Z,4E)-6-amino-5-methylhexa-2,4-diene-2,3-diol
CID 139506611

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol?
The IUPAC name of (2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol (CID 142901983) is (2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol.
What is the SMILES notation for (2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol?
The canonical SMILES for (2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol is C=C/C(=C\C(O)=C/C)CN.
What is the InChIKey of (2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol?
The InChIKey is JBJROBWXSUOBHG-JBVHCYJISA-N. The full InChI is InChI=1S/C8H13NO/c1-3-7(6-9)5-8(10)4-2/h3-5,10H,1,6,9H2,2H3/b7-5+,8-4+.
What are the key properties of (2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol?
(2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol has a molecular weight of 139.20 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol is sourced from PubChem (CID 142901983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).