4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one

C12H16N2O3 — CID 141488268

IUPAC4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one
SMILESCCC(N)(N)C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O3/c1-2-12(13,14)11(17)6-4-8-3-5-9(15)10(16)7-8/h3-7,15-16H,2,13-14H2,1H3
InChIKeyHOQTUSTWAIDULR-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.70
Rot. Bonds4

About 4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one

4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one (PubChem CID 141488268) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one.

Molecular Properties

Compound Name4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one
PubChem CID141488268
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one
SMILESCCC(N)(N)C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O3/c1-2-12(13,14)11(17)6-4-8-3-5-9(15)10(16)7-8/h3-7,15-16H,2,13-14H2,1H3
InChIKeyHOQTUSTWAIDULR-UHFFFAOYSA-N
XLogP0.70
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one
CID 169438017
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66860062
(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66859437
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747

Frequently Asked Questions

What is the IUPAC name of 4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one?
The IUPAC name of 4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one (CID 141488268) is 4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one.
What is the SMILES notation for 4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one?
The canonical SMILES for 4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one is CCC(N)(N)C(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one?
The InChIKey is HOQTUSTWAIDULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-12(13,14)11(17)6-4-8-3-5-9(15)10(16)7-8/h3-7,15-16H,2,13-14H2,1H3.
What are the key properties of 4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one?
4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one has a molecular weight of 236.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one is sourced from PubChem (CID 141488268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).