3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride

C19H28ClNO3 — CID 22161810

IUPAC3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
SMILESC=CCNCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O.Cl
InChIInChI=1S/C19H27NO3.ClH/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13;/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2;1H
InChIKeyLEMUCESBAHJHMV-UHFFFAOYSA-N
MW353.89 g/mol
LogP3.86
Rot. Bonds5

About 3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride

3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride (PubChem CID 22161810) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride.

Molecular Properties

Compound Name3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
PubChem CID22161810
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
SMILESC=CCNCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O.Cl
InChIInChI=1S/C19H27NO3.ClH/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13;/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2;1H
InChIKeyLEMUCESBAHJHMV-UHFFFAOYSA-N
XLogP3.86
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
The IUPAC name of 3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride (CID 22161810) is 3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride.
What is the SMILES notation for 3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
The canonical SMILES for 3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride is C=CCNCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O.Cl.
What is the InChIKey of 3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
The InChIKey is LEMUCESBAHJHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3.ClH/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13;/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2;1H.
What are the key properties of 3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride is sourced from PubChem (CID 22161810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).