1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane

C12H23NO2 — CID 142355286

IUPAC1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane
SMILESC=C/C=C(\C=C/C)OCC(O)CN.CC
InChIInChI=1S/C10H17NO2.C2H6/c1-3-5-10(6-4-2)13-8-9(12)7-11;1-2/h3-6,9,12H,1,7-8,11H2,2H3;1-2H3/b6-4-,10-5+;
InChIKeyBLWWXNYWALSWEF-WTKFAYMZSA-N
MW213.32 g/mol
LogP1.99
Rot. Bonds6

About 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane

1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane (PubChem CID 142355286) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane.

Molecular Properties

Compound Name1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane
PubChem CID142355286
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane
SMILESC=C/C=C(\C=C/C)OCC(O)CN.CC
InChIInChI=1S/C10H17NO2.C2H6/c1-3-5-10(6-4-2)13-8-9(12)7-11;1-2/h3-6,9,12H,1,7-8,11H2,2H3;1-2H3/b6-4-,10-5+;
InChIKeyBLWWXNYWALSWEF-WTKFAYMZSA-N
XLogP1.99
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-3-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxypropan-2-ol
CID 143627970
1-Amino-3-prop-2-enoxypropan-2-ol;but-1-ene
CID 17774238
1-Amino-3-[4-(ethoxymethylidene)cyclohexa-2,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 20352679
1-Amino-3-[4-(methoxymethylidene)cyclohexa-2,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 20352701
1-Amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 70618828
1-Amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 70619047
1-Amino-3-hexa-2,4-dien-3-yloxypropan-2-ol
CID 90726226
1-Amino-3-penta-1,3-dien-3-yloxypropan-2-ol
CID 123651859
1-Amino-3-buta-1,3-dien-2-yloxypropan-2-ol
CID 126636690
1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol
CID 130372927
2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4-dien-2-yl]oxyethanol
CID 130373264
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-3-(methylamino)propan-2-ol
CID 141820441

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane?
The IUPAC name of 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane (CID 142355286) is 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane.
What is the SMILES notation for 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane?
The canonical SMILES for 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane is C=C/C=C(\C=C/C)OCC(O)CN.CC.
What is the InChIKey of 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane?
The InChIKey is BLWWXNYWALSWEF-WTKFAYMZSA-N. The full InChI is InChI=1S/C10H17NO2.C2H6/c1-3-5-10(6-4-2)13-8-9(12)7-11;1-2/h3-6,9,12H,1,7-8,11H2,2H3;1-2H3/b6-4-,10-5+;.
What are the key properties of 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane?
1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane has a molecular weight of 213.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane is sourced from PubChem (CID 142355286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).