tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

C16H24N2O2 — CID 121283517

IUPACtert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(N)cccc2C(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-15(2,3)20-14(19)18-9-11-12(16(4,5)10-18)7-6-8-13(11)17/h6-8H,9-10,17H2,1-5H3
InChIKeyGDCYGWPUPNJTNV-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.30
Rot. Bonds

About tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 121283517) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID121283517
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(N)cccc2C(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-15(2,3)20-14(19)18-9-11-12(16(4,5)10-18)7-6-8-13(11)17/h6-8H,9-10,17H2,1-5H3
InChIKeyGDCYGWPUPNJTNV-UHFFFAOYSA-N
XLogP3.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 170903137
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate
CID 163980694
tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130269109
tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
CID 126754124
tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate
CID 174917332
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114276683
tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate
CID 89172844
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid
CID 162341916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (CID 121283517) is tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2c(N)cccc2C(C)(C)C1.
What is the InChIKey of tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is GDCYGWPUPNJTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-15(2,3)20-14(19)18-9-11-12(16(4,5)10-18)7-6-8-13(11)17/h6-8H,9-10,17H2,1-5H3.
What are the key properties of tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 121283517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).