(2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane

C13H31NO — CID 144672608

IUPAC(2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane
SMILESC=C/C(CCN)=C(/C)O.CC.CC.CC
InChIInChI=1S/C7H13NO.3C2H6/c1-3-7(4-5-8)6(2)9;3*1-2/h3,9H,1,4-5,8H2,2H3;3*1-2H3/b7-6+;;;
InChIKeyYPVGPURCGPAVMP-ZMVRRDJGSA-N
MW217.40 g/mol
LogP4.43
Rot. Bonds3

About (2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane

(2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane (PubChem CID 144672608) has the molecular formula C13H31NO and a molecular weight of 217.40 g/mol. Its IUPAC name is (2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane.

Molecular Properties

Compound Name(2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane
PubChem CID144672608
Molecular FormulaC13H31NO
Molecular Weight217.40 g/mol
Exact Mass217.24
IUPAC Name(2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane
SMILESC=C/C(CCN)=C(/C)O.CC.CC.CC
InChIInChI=1S/C7H13NO.3C2H6/c1-3-7(4-5-8)6(2)9;3*1-2/h3,9H,1,4-5,8H2,2H3;3*1-2H3/b7-6+;;;
InChIKeyYPVGPURCGPAVMP-ZMVRRDJGSA-N
XLogP4.43
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.40
LogP ≤ 54.43
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,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
(3Z,5Z)-4-(1-aminoethyl)hepta-3,5-dien-3-ol
CID 132197045
(3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate
CID 142100916
(3E)-7-amino-5-methylidenehepta-1,3-dien-3-ol
CID 142872806
(3Z,5E)-7-amino-4-ethenylnona-1,3,5-trien-3-ol
CID 142883688
5-(2-Aminoethyl)-3,3-dimethylcyclohepta-1,4,6-trien-1-ol
CID 143075885
(2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane
CID 143386956
(2E,4Z)-4-(2-aminoethyl)hepta-2,4,6-trien-2-ol;ethane
CID 145285922
(3E,5Z)-3-(2-aminoethyl)-5-methylhepta-1,3,5-trien-4-ol
CID 145606964
(1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol
CID 146213869
(2Z,4Z)-8-amino-6-methylideneocta-2,4-diene-2,3-diol
CID 146408950

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane?
The IUPAC name of (2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane (CID 144672608) is (2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane.
What is the SMILES notation for (2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane?
The canonical SMILES for (2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane is C=C/C(CCN)=C(/C)O.CC.CC.CC.
What is the InChIKey of (2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane?
The InChIKey is YPVGPURCGPAVMP-ZMVRRDJGSA-N. The full InChI is InChI=1S/C7H13NO.3C2H6/c1-3-7(4-5-8)6(2)9;3*1-2/h3,9H,1,4-5,8H2,2H3;3*1-2H3/b7-6+;;;.
What are the key properties of (2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane?
(2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane has a molecular weight of 217.40 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(2-aminoethyl)penta-2,4-dien-2-ol;ethane is sourced from PubChem (CID 144672608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).