tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H24N2O2 — CID 167387612

IUPACtert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cc2c(c(C)c1N)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H24N2O2/c1-10-8-12-9-18(15(19)20-16(3,4)5)7-6-13(12)11(2)14(10)17/h8H,6-7,9,17H2,1-5H3
InChIKeyRQVANWMXPYFCBU-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.18
Rot. Bonds

About tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167387612) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID167387612
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cc2c(c(C)c1N)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H24N2O2/c1-10-8-12-9-18(15(19)20-16(3,4)5)7-6-13(12)11(2)14(10)17/h8H,6-7,9,17H2,1-5H3
InChIKeyRQVANWMXPYFCBU-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163584964
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 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170078043
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
tert-butyl 6,8-dimethyl-5-oxo-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 168925701
2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 170083787
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167387612) is tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cc2c(c(C)c1N)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RQVANWMXPYFCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-10-8-12-9-18(15(19)20-16(3,4)5)7-6-13(12)11(2)14(10)17/h8H,6-7,9,17H2,1-5H3.
What are the key properties of tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167387612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).