(3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane

C10H19NO — CID 145191933

IUPAC(3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane
SMILESC=C/C(CN)=C(O)\C=C/C.CC
InChIInChI=1S/C8H13NO.C2H6/c1-3-5-8(10)7(4-2)6-9;1-2/h3-5,10H,2,6,9H2,1H3;1-2H3/b5-3-,8-7-;
InChIKeyOPQNJJMMGZOVLU-QNBLPONFSA-N
MW169.27 g/mol
LogP2.55
Rot. Bonds3

About (3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane

(3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane (PubChem CID 145191933) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane.

Molecular Properties

Compound Name(3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane
PubChem CID145191933
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane
SMILESC=C/C(CN)=C(O)\C=C/C.CC
InChIInChI=1S/C8H13NO.C2H6/c1-3-5-8(10)7(4-2)6-9;1-2/h3-5,10H,2,6,9H2,1H3;1-2H3/b5-3-,8-7-;
InChIKeyOPQNJJMMGZOVLU-QNBLPONFSA-N
XLogP2.55
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.55
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
(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
(3Z)-5-(aminomethyl)hexa-1,3,5-trien-2-ol;ethane
CID 141936633

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane?
The IUPAC name of (3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane (CID 145191933) is (3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane.
What is the SMILES notation for (3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane?
The canonical SMILES for (3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane is C=C/C(CN)=C(O)\C=C/C.CC.
What is the InChIKey of (3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane?
The InChIKey is OPQNJJMMGZOVLU-QNBLPONFSA-N. The full InChI is InChI=1S/C8H13NO.C2H6/c1-3-5-8(10)7(4-2)6-9;1-2/h3-5,10H,2,6,9H2,1H3;1-2H3/b5-3-,8-7-;.
What are the key properties of (3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane?
(3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane has a molecular weight of 169.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane is sourced from PubChem (CID 145191933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).