tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H33N3O2 — CID 114276681

IUPACtert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC(CC)CNc1ccc(N)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H33N3O2/c1-6-14(7-2)12-22-18-9-8-17(21)16-13-23(11-10-15(16)18)19(24)25-20(3,4)5/h8-9,14,22H,6-7,10-13,21H2,1-5H3
InChIKeyKYZFWYFRXROXQZ-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 114276681) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID114276681
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Nametert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC(CC)CNc1ccc(N)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H33N3O2/c1-6-14(7-2)12-22-18-9-8-17(21)16-13-23(11-10-15(16)18)19(24)25-20(3,4)5/h8-9,14,22H,6-7,10-13,21H2,1-5H3
InChIKeyKYZFWYFRXROXQZ-UHFFFAOYSA-N
XLogP4.41
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114276683
tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255117
tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114276682
tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251528
tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 174916758
tert-butyl 8-(3-methylbutan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255122
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 4-[(2-ethylbutylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 107254611
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 114276681) is tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCC(CC)CNc1ccc(N)c2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KYZFWYFRXROXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-6-14(7-2)12-22-18-9-8-17(21)16-13-23(11-10-15(16)18)19(24)25-20(3,4)5/h8-9,14,22H,6-7,10-13,21H2,1-5H3.
What are the key properties of tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 114276681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).