(2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol

C11H20N2O — CID 89073626

IUPAC(2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol
SMILESC=C/C(N)=C\C=C(/C)C(O)NC(C)C
InChIInChI=1S/C11H20N2O/c1-5-10(12)7-6-9(4)11(14)13-8(2)3/h5-8,11,13-14H,1,12H2,2-4H3/b9-6+,10-7+
InChIKeyRFRMOSIKQVDGFY-KZZDLZNXSA-N
MW196.29 g/mol
LogP1.28
Rot. Bonds5

About (2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol

(2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol (PubChem CID 89073626) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name(2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol
PubChem CID89073626
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol
SMILESC=C/C(N)=C\C=C(/C)C(O)NC(C)C
InChIInChI=1S/C11H20N2O/c1-5-10(12)7-6-9(4)11(14)13-8(2)3/h5-8,11,13-14H,1,12H2,2-4H3/b9-6+,10-7+
InChIKeyRFRMOSIKQVDGFY-KZZDLZNXSA-N
XLogP1.28
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol?
The IUPAC name of (2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol (CID 89073626) is (2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol.
What is the SMILES notation for (2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol?
The canonical SMILES for (2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol is C=C/C(N)=C\C=C(/C)C(O)NC(C)C.
What is the InChIKey of (2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol?
The InChIKey is RFRMOSIKQVDGFY-KZZDLZNXSA-N. The full InChI is InChI=1S/C11H20N2O/c1-5-10(12)7-6-9(4)11(14)13-8(2)3/h5-8,11,13-14H,1,12H2,2-4H3/b9-6+,10-7+.
What are the key properties of (2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol?
(2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol has a molecular weight of 196.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-amino-2-methyl-1-(propan-2-ylamino)hepta-2,4,6-trien-1-ol is sourced from PubChem (CID 89073626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).