[2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol

C12H20N2O — CID 88968630

IUPAC[2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol
SMILESC=C/C=C\C(=C/N)C1C(CO)CCN1C
InChIInChI=1S/C12H20N2O/c1-3-4-5-10(8-13)12-11(9-15)6-7-14(12)2/h3-5,8,11-12,15H,1,6-7,9,13H2,2H3/b5-4-,10-8+
InChIKeyYAOCEKKCJMCCMM-BTCMVDHLSA-N
MW208.31 g/mol
LogP0.88
Rot. Bonds4

About [2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol

[2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol (PubChem CID 88968630) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is [2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol
PubChem CID88968630
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name[2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol
SMILESC=C/C=C\C(=C/N)C1C(CO)CCN1C
InChIInChI=1S/C12H20N2O/c1-3-4-5-10(8-13)12-11(9-15)6-7-14(12)2/h3-5,8,11-12,15H,1,6-7,9,13H2,2H3/b5-4-,10-8+
InChIKeyYAOCEKKCJMCCMM-BTCMVDHLSA-N
XLogP0.88
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol?
The IUPAC name of [2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol (CID 88968630) is [2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol?
The canonical SMILES for [2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol is C=C/C=C\C(=C/N)C1C(CO)CCN1C.
What is the InChIKey of [2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol?
The InChIKey is YAOCEKKCJMCCMM-BTCMVDHLSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-4-5-10(8-13)12-11(9-15)6-7-14(12)2/h3-5,8,11-12,15H,1,6-7,9,13H2,2H3/b5-4-,10-8+.
What are the key properties of [2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol?
[2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol has a molecular weight of 208.31 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-1-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 88968630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).