2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol

C9H16N2O — CID 145279712

IUPAC2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol
SMILESC=C(N)/C=C\C(=C)N(C)CCO
InChIInChI=1S/C9H16N2O/c1-8(10)4-5-9(2)11(3)6-7-12/h4-5,12H,1-2,6-7,10H2,3H3/b5-4-
InChIKeyQMMBZNJFKHYJIP-PLNGDYQASA-N
MW168.24 g/mol
LogP0.45
Rot. Bonds5

About 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol

2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol (PubChem CID 145279712) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol
PubChem CID145279712
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol
SMILESC=C(N)/C=C\C(=C)N(C)CCO
InChIInChI=1S/C9H16N2O/c1-8(10)4-5-9(2)11(3)6-7-12/h4-5,12H,1-2,6-7,10H2,3H3/b5-4-
InChIKeyQMMBZNJFKHYJIP-PLNGDYQASA-N
XLogP0.45
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[6-(aminomethyl)-2H-pyridin-1-yl]propan-2-ol
CID 54228281
2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol
CID 89073989
2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol
CID 122580327
2-[ethenyl-[(2Z,4Z)-hexa-2,4-dienyl]amino]ethanol
CID 126627480
(2E,4E)-5-N-(2-methoxyethyl)-5-N-methylhexa-2,4-diene-2,5-diamine
CID 129061385
2-[[(2E,4Z)-hepta-2,4-dien-3-yl]-[2-(methylamino)ethyl]amino]ethanol
CID 129262282
2-[2-aminopropan-2-yl-[(E)-but-2-en-2-yl]amino]ethanol
CID 135224244
2-[methyl-[(2E)-penta-2,4-dien-2-yl]amino]ethanol
CID 139315194
acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol
CID 142114218
ethane;2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethanol
CID 142226486
(5-Amino-1,2-dihydropyridin-6-yl)methanol;ethane
CID 142319175
2-[methyl-[(3Z)-5-(methylamino)hexa-1,3,5-trien-2-yl]amino]ethanol
CID 142382711

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol?
The IUPAC name of 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol (CID 145279712) is 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol is C=C(N)/C=C\C(=C)N(C)CCO.
What is the InChIKey of 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol?
The InChIKey is QMMBZNJFKHYJIP-PLNGDYQASA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(10)4-5-9(2)11(3)6-7-12/h4-5,12H,1-2,6-7,10H2,3H3/b5-4-.
What are the key properties of 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol?
2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol has a molecular weight of 168.24 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol is sourced from PubChem (CID 145279712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).