tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H24N2O2 — CID 139461233

IUPACtert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-9-8-12-10-14(17(4)5)7-6-13(12)11-18/h6-7,10H,8-9,11H2,1-5H3
InChIKeyKQHAGKSBCWVQGT-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 139461233) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID139461233
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-9-8-12-10-14(17(4)5)7-6-13(12)11-18/h6-7,10H,8-9,11H2,1-5H3
InChIKeyKQHAGKSBCWVQGT-UHFFFAOYSA-N
XLogP3.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
CID 177238690
tert-butyl 6-[(E)-2-formyloxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135209352
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 139461233) is tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(C)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KQHAGKSBCWVQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-9-8-12-10-14(17(4)5)7-6-13(12)11-18/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 139461233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).