(3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol

C7H11NO — CID 142354316

IUPAC(3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol
SMILESC=C/C(=C\C(=C)O)CN
InChIInChI=1S/C7H11NO/c1-3-7(5-8)4-6(2)9/h3-4,9H,1-2,5,8H2/b7-4+
InChIKeyIKCWFLUREWUQCE-QPJJXVBHSA-N
MW125.17 g/mol
LogP1.13
Rot. Bonds3

About (3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol

(3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol (PubChem CID 142354316) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol
PubChem CID142354316
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol
SMILESC=C/C(=C\C(=C)O)CN
InChIInChI=1S/C7H11NO/c1-3-7(5-8)4-6(2)9/h3-4,9H,1-2,5,8H2/b7-4+
InChIKeyIKCWFLUREWUQCE-QPJJXVBHSA-N
XLogP1.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.13
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
[(2E)-4-hydroxypenta-2,4-dienyl]azanium
CID 58468457
(3E)-5-aminopenta-1,3-dien-2-ol
CID 58468458
(3Z,5Z)-6-amino-5-methylhexa-1,3,5-trien-2-ol
CID 87152872
(1E,3Z)-1-amino-5-methylhexa-1,3,5-trien-2-ol
CID 88274704
(2Z,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
CID 88860175
3-(Aminomethyl)cyclohepta-1,3,6-trien-1-ol
CID 89381340
(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
(3Z)-5-aminopenta-1,3-dien-2-ol
CID 141786390
(3Z)-5-(aminomethyl)hexa-1,3,5-trien-2-ol;ethane
CID 141936633
(3Z)-5-(aminomethyl)hexa-1,3,5-trien-2-ol
CID 141936634

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol?
The IUPAC name of (3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol (CID 142354316) is (3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol is C=C/C(=C\C(=C)O)CN.
What is the InChIKey of (3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol?
The InChIKey is IKCWFLUREWUQCE-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-7(5-8)4-6(2)9/h3-4,9H,1-2,5,8H2/b7-4+.
What are the key properties of (3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol?
(3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol has a molecular weight of 125.17 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(aminomethyl)hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 142354316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).