2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol

C11H19NO2 — CID 142193874

IUPAC2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol
SMILESCCCCC1=C(O)C=CCC1NCO
InChIInChI=1S/C11H19NO2/c1-2-3-5-9-10(12-8-13)6-4-7-11(9)14/h4,7,10,12-14H,2-3,5-6,8H2,1H3
InChIKeyUIGIJFHJVDERQZ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.86
Rot. Bonds5

About 2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol

2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol (PubChem CID 142193874) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol
PubChem CID142193874
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol
SMILESCCCCC1=C(O)C=CCC1NCO
InChIInChI=1S/C11H19NO2/c1-2-3-5-9-10(12-8-13)6-4-7-11(9)14/h4,7,10,12-14H,2-3,5-6,8H2,1H3
InChIKeyUIGIJFHJVDERQZ-UHFFFAOYSA-N
XLogP1.86
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol
CID 126729746
ethane;(Z,1Z)-1-(2-methylpiperidin-4-ylidene)but-2-ene-2,3-diol
CID 142933356
(E)-7-(methylamino)-2-[(Z)-prop-1-enyl]oct-1-en-1-ol
CID 155070888
2,3-bis(ethenyl)-N-methylcyclohex-2-en-1-amine;methanol
CID 162362152
(3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol
CID 175637265
[3-Hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate
CID 176520572
6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol
CID 21122607
(Z,1Z)-1-(2-methylpiperidin-4-ylidene)but-2-ene-2,3-diol
CID 142933357
(3E,5E)-7-(hexylamino)-6-methylocta-1,3,5-trien-4-ol
CID 143074594
[3-Hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone
CID 176520573

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol?
The IUPAC name of 2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol (CID 142193874) is 2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol is CCCCC1=C(O)C=CCC1NCO.
What is the InChIKey of 2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol?
The InChIKey is UIGIJFHJVDERQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-3-5-9-10(12-8-13)6-4-7-11(9)14/h4,7,10,12-14H,2-3,5-6,8H2,1H3.
What are the key properties of 2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol?
2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol has a molecular weight of 197.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 142193874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).