[6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol

C13H23NO2 — CID 152743637

IUPAC[6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol
SMILESCC(C)(C)NCC1(CO)C=CC=CC1CO
InChIInChI=1S/C13H23NO2/c1-12(2,3)14-9-13(10-16)7-5-4-6-11(13)8-15/h4-7,11,14-16H,8-10H2,1-3H3
InChIKeyYCBXPHDXYRQFFH-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.09
Rot. Bonds4

About [6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol

[6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol (PubChem CID 152743637) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol.

Molecular Properties

Compound Name[6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol
PubChem CID152743637
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol
SMILESCC(C)(C)NCC1(CO)C=CC=CC1CO
InChIInChI=1S/C13H23NO2/c1-12(2,3)14-9-13(10-16)7-5-4-6-11(13)8-15/h4-7,11,14-16H,8-10H2,1-3H3
InChIKeyYCBXPHDXYRQFFH-UHFFFAOYSA-N
XLogP1.09
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,7a-Tetrahydroisoindol-3a-ylmethanol
CID 22377476
(3-Methoxy)-2-methyl-2-[(methylamino)methyl]benzene methanol
CID 86738640
ethylamino-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]methanol
CID 89017638
(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol
CID 140710939
[6-[(Tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol
CID 154453171
[(1R)-1-[1-(methylamino)ethyl]cyclohexa-2,4-dien-1-yl]methanol
CID 23615949
7a-Methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol
CID 143352287

Frequently Asked Questions

What is the IUPAC name of [6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol?
The IUPAC name of [6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol (CID 152743637) is [6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol.
What is the SMILES notation for [6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol?
The canonical SMILES for [6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol is CC(C)(C)NCC1(CO)C=CC=CC1CO.
What is the InChIKey of [6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol?
The InChIKey is YCBXPHDXYRQFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-12(2,3)14-9-13(10-16)7-5-4-6-11(13)8-15/h4-7,11,14-16H,8-10H2,1-3H3.
What are the key properties of [6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol?
[6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol has a molecular weight of 225.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(tert-butylamino)methyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol is sourced from PubChem (CID 152743637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).