1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol

C21H27NO4 — CID 22161816

IUPAC1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCC(C)(C)c1ccc(OCC2Cc3c(ccc(O)c3O)C(CN)O2)cc1
InChIInChI=1S/C21H27NO4/c1-21(2,3)13-4-6-14(7-5-13)25-12-15-10-17-16(19(11-22)26-15)8-9-18(23)20(17)24/h4-9,15,19,23-24H,10-12,22H2,1-3H3
InChIKeyKUPWMGMRLHCYJQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.42
Rot. Bonds4

About 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol

1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 22161816) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID22161816
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCC(C)(C)c1ccc(OCC2Cc3c(ccc(O)c3O)C(CN)O2)cc1
InChIInChI=1S/C21H27NO4/c1-21(2,3)13-4-6-14(7-5-13)25-12-15-10-17-16(19(11-22)26-15)8-9-18(23)20(17)24/h4-9,15,19,23-24H,10-12,22H2,1-3H3
InChIKeyKUPWMGMRLHCYJQ-UHFFFAOYSA-N
XLogP3.42
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol (CID 22161816) is 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol is CC(C)(C)c1ccc(OCC2Cc3c(ccc(O)c3O)C(CN)O2)cc1.
What is the InChIKey of 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is KUPWMGMRLHCYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(2,3)13-4-6-14(7-5-13)25-12-15-10-17-16(19(11-22)26-15)8-9-18(23)20(17)24/h4-9,15,19,23-24H,10-12,22H2,1-3H3.
What are the key properties of 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol?
1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 357.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-3-[(4-tert-butylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 22161816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).