3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol

C21H29NO3 — CID 6618709

IUPAC3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNCC1OC(C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIInChI=1S/C21H29NO3/c1-22-11-18-15-2-3-17(23)20(24)16(15)7-19(25-18)21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,12-14,18-19,22-24H,4-11H2,1H3
InChIKeyFCLKSVQRZSQLBD-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.52
Rot. Bonds3

About 3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol

3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 6618709) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID6618709
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNCC1OC(C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIInChI=1S/C21H29NO3/c1-22-11-18-15-2-3-17(23)20(24)16(15)7-19(25-18)21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,12-14,18-19,22-24H,4-11H2,1H3
InChIKeyFCLKSVQRZSQLBD-UHFFFAOYSA-N
XLogP3.52
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide
CID 73082588
(1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 22868686
1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol
CID 4518925
(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
CID 14809028
3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
CID 22161810
ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 167565257
1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol
CID 13387299
1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol
CID 13387301
1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol
CID 22161845
1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 159676212
N-methylethanamine;6-methyl-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 143769051
(1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride
CID 18641649

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of 3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol (CID 6618709) is 3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for 3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for 3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol is CNCC1OC(C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O.
What is the InChIKey of 3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is FCLKSVQRZSQLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-22-11-18-15-2-3-17(23)20(24)16(15)7-19(25-18)21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,12-14,18-19,22-24H,4-11H2,1H3.
What are the key properties of 3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 343.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 6618709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).