(3E)-1,4-diaminohexa-3,5-dien-1-ol

C6H12N2O — CID 163424451

IUPAC(3E)-1,4-diaminohexa-3,5-dien-1-ol
SMILESC=C/C(N)=C\CC(N)O
InChIInChI=1S/C6H12N2O/c1-2-5(7)3-4-6(8)9/h2-3,6,9H,1,4,7-8H2/b5-3+
InChIKeyALGMKGHMKVNCPQ-HWKANZROSA-N
MW128.17 g/mol
LogP-0.32
Rot. Bonds3

About (3E)-1,4-diaminohexa-3,5-dien-1-ol

(3E)-1,4-diaminohexa-3,5-dien-1-ol (PubChem CID 163424451) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is (3E)-1,4-diaminohexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(3E)-1,4-diaminohexa-3,5-dien-1-ol
PubChem CID163424451
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name(3E)-1,4-diaminohexa-3,5-dien-1-ol
SMILESC=C/C(N)=C\CC(N)O
InChIInChI=1S/C6H12N2O/c1-2-5(7)3-4-6(8)9/h2-3,6,9H,1,4,7-8H2/b5-3+
InChIKeyALGMKGHMKVNCPQ-HWKANZROSA-N
XLogP-0.32
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 5-0.32
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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Related Compounds

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CID 129109676
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(3E)-5-iminopenta-1,3-dien-3-amine
CID 143613476
1-amino-2-(prop-2-enylamino)ethanol
CID 174652566
pent-4-en-2-ol;urea
CID 88650571
propane-1,2-diol;prop-2-enamide
CID 135223311
1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride
CID 175034207
(1R)-1-aminoethane-1,2-diol
CID 140649256
(3E,5Z,7R)-6,7-dimethylnona-1,3,5-trien-3-amine
CID 145244449
4-prop-2-enylhepta-1,3,6-trien-3-amine
CID 174731019
(1E)-1-methylsulfanylbuta-1,3-dien-2-amine
CID 155152094
(E,2S,3S)-2-amino-4-ethenylhex-4-en-3-ol;ethene
CID 142354278

Frequently Asked Questions

What is the IUPAC name of (3E)-1,4-diaminohexa-3,5-dien-1-ol?
The IUPAC name of (3E)-1,4-diaminohexa-3,5-dien-1-ol (CID 163424451) is (3E)-1,4-diaminohexa-3,5-dien-1-ol.
What is the SMILES notation for (3E)-1,4-diaminohexa-3,5-dien-1-ol?
The canonical SMILES for (3E)-1,4-diaminohexa-3,5-dien-1-ol is C=C/C(N)=C\CC(N)O.
What is the InChIKey of (3E)-1,4-diaminohexa-3,5-dien-1-ol?
The InChIKey is ALGMKGHMKVNCPQ-HWKANZROSA-N. The full InChI is InChI=1S/C6H12N2O/c1-2-5(7)3-4-6(8)9/h2-3,6,9H,1,4,7-8H2/b5-3+.
What are the key properties of (3E)-1,4-diaminohexa-3,5-dien-1-ol?
(3E)-1,4-diaminohexa-3,5-dien-1-ol has a molecular weight of 128.17 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,4-diaminohexa-3,5-dien-1-ol is sourced from PubChem (CID 163424451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).