tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

C18H28N2O2 — CID 170903137

IUPACtert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCCc1cc(N)cc2c1C(C)(C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H28N2O2/c1-7-12-8-14(19)9-13-10-20(11-18(5,6)15(12)13)16(21)22-17(2,3)4/h8-9H,7,10-11,19H2,1-6H3
InChIKeyXBQADIDEAZKDNE-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.86
Rot. Bonds1

About tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 170903137) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID170903137
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCCc1cc(N)cc2c1C(C)(C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H28N2O2/c1-7-12-8-14(19)9-13-10-20(11-18(5,6)15(12)13)16(21)22-17(2,3)4/h8-9H,7,10-11,19H2,1-6H3
InChIKeyXBQADIDEAZKDNE-UHFFFAOYSA-N
XLogP3.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.86
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 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 121283517
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
CID 126754124
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 4,4,7-trimethyl-1,3-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 123396624
tert-butyl 6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 163817292
tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate
CID 89172844
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
CID 118903327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (CID 170903137) is tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is CCc1cc(N)cc2c1C(C)(C)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is XBQADIDEAZKDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-7-12-8-14(19)9-13-10-20(11-18(5,6)15(12)13)16(21)22-17(2,3)4/h8-9H,7,10-11,19H2,1-6H3.
What are the key properties of tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-5-ethyl-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 170903137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).