(2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol

C11H20N2O — CID 138698311

IUPAC(2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol
SMILESC=C/C=C(CNCC(C)N)\C(O)=C/C
InChIInChI=1S/C11H20N2O/c1-4-6-10(11(14)5-2)8-13-7-9(3)12/h4-6,9,13-14H,1,7-8,12H2,2-3H3/b10-6-,11-5+
InChIKeySXTSJJFROXOLRL-RECYIEQESA-N
MW196.29 g/mol
LogP1.50
Rot. Bonds6

About (2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol

(2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol (PubChem CID 138698311) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol
PubChem CID138698311
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol
SMILESC=C/C=C(CNCC(C)N)\C(O)=C/C
InChIInChI=1S/C11H20N2O/c1-4-6-10(11(14)5-2)8-13-7-9(3)12/h4-6,9,13-14H,1,7-8,12H2,2-3H3/b10-6-,11-5+
InChIKeySXTSJJFROXOLRL-RECYIEQESA-N
XLogP1.50
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol?
The IUPAC name of (2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol (CID 138698311) is (2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol.
What is the SMILES notation for (2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol?
The canonical SMILES for (2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol is C=C/C=C(CNCC(C)N)\C(O)=C/C.
What is the InChIKey of (2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol?
The InChIKey is SXTSJJFROXOLRL-RECYIEQESA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-6-10(11(14)5-2)8-13-7-9(3)12/h4-6,9,13-14H,1,7-8,12H2,2-3H3/b10-6-,11-5+.
What are the key properties of (2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol?
(2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol has a molecular weight of 196.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-[(2-aminopropylamino)methyl]hepta-2,4,6-trien-3-ol is sourced from PubChem (CID 138698311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).