1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol

C22H30N2O4 — CID 44589139

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2ccc3c(c2)CCCN3)cc1OC
InChIInChI=1S/C22H30N2O4/c1-26-21-8-5-16(12-22(21)27-2)9-11-23-14-18(25)15-28-19-6-7-20-17(13-19)4-3-10-24-20/h5-8,12-13,18,23-25H,3-4,9-11,14-15H2,1-2H3
InChIKeyAPXBKQSWPZDMQL-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.63
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol (PubChem CID 44589139) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol
PubChem CID44589139
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2ccc3c(c2)CCCN3)cc1OC
InChIInChI=1S/C22H30N2O4/c1-26-21-8-5-16(12-22(21)27-2)9-11-23-14-18(25)15-28-19-6-7-20-17(13-19)4-3-10-24-20/h5-8,12-13,18,23-25H,3-4,9-11,14-15H2,1-2H3
InChIKeyAPXBKQSWPZDMQL-UHFFFAOYSA-N
XLogP2.63
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol (CID 44589139) is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol is COc1ccc(CCNCC(O)COc2ccc3c(c2)CCCN3)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol?
The InChIKey is APXBKQSWPZDMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-26-21-8-5-16(12-22(21)27-2)9-11-23-14-18(25)15-28-19-6-7-20-17(13-19)4-3-10-24-20/h5-8,12-13,18,23-25H,3-4,9-11,14-15H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol?
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol has a molecular weight of 386.49 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol is sourced from PubChem (CID 44589139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).