(3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol

C12H18N2O3 — CID 99981473

IUPAC(3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol
SMILESCOc1cc2c(cc1OC)[C@H](O)[C@H](CN)CN2
InChIInChI=1S/C12H18N2O3/c1-16-10-3-8-9(4-11(10)17-2)14-6-7(5-13)12(8)15/h3-4,7,12,14-15H,5-6,13H2,1-2H3/t7-,12-/m1/s1
InChIKeyOJZVWNCJLNVASA-JMCQJSRRSA-N
MW238.29 g/mol
LogP0.74
Rot. Bonds3

About (3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol

(3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol (PubChem CID 99981473) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol
PubChem CID99981473
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol
SMILESCOc1cc2c(cc1OC)[C@H](O)[C@H](CN)CN2
InChIInChI=1S/C12H18N2O3/c1-16-10-3-8-9(4-11(10)17-2)14-6-7(5-13)12(8)15/h3-4,7,12,14-15H,5-6,13H2,1-2H3/t7-,12-/m1/s1
InChIKeyOJZVWNCJLNVASA-JMCQJSRRSA-N
XLogP0.74
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol?
The IUPAC name of (3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol (CID 99981473) is (3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol.
What is the SMILES notation for (3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol?
The canonical SMILES for (3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol is COc1cc2c(cc1OC)[C@H](O)[C@H](CN)CN2.
What is the InChIKey of (3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol?
The InChIKey is OJZVWNCJLNVASA-JMCQJSRRSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-16-10-3-8-9(4-11(10)17-2)14-6-7(5-13)12(8)15/h3-4,7,12,14-15H,5-6,13H2,1-2H3/t7-,12-/m1/s1.
What are the key properties of (3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol?
(3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol has a molecular weight of 238.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol is sourced from PubChem (CID 99981473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).