tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H32N2O3 — CID 112721650

IUPACtert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCC1c2ccc(CNCCO)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O3/c1-5-6-18-17-8-7-15(14-21-10-12-23)13-16(17)9-11-22(18)19(24)25-20(2,3)4/h7-8,13,18,21,23H,5-6,9-12,14H2,1-4H3
InChIKeyJPIBKIJOLSTLFH-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 112721650) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID112721650
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCC1c2ccc(CNCCO)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O3/c1-5-6-18-17-8-7-15(14-21-10-12-23)13-16(17)9-11-22(18)19(24)25-20(2,3)4/h7-8,13,18,21,23H,5-6,9-12,14H2,1-4H3
InChIKeyJPIBKIJOLSTLFH-UHFFFAOYSA-N
XLogP3.40
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 112721650) is tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCC1c2ccc(CNCCO)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JPIBKIJOLSTLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-5-6-18-17-8-7-15(14-21-10-12-23)13-16(17)9-11-22(18)19(24)25-20(2,3)4/h7-8,13,18,21,23H,5-6,9-12,14H2,1-4H3.
What are the key properties of tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 112721650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).