tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride

C14H21ClN2O2 — CID 53487766

IUPACtert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;/h4-5,8H,6-7,9,15H2,1-3H3;1H
InChIKeyKMZVJJZOOPXADV-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.98
Rot. Bonds

About tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride

tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride (PubChem CID 53487766) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
PubChem CID53487766
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Nametert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;/h4-5,8H,6-7,9,15H2,1-3H3;1H
InChIKeyKMZVJJZOOPXADV-UHFFFAOYSA-N
XLogP2.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.98
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

tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
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 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170078043

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride (CID 53487766) is tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.Cl.
What is the InChIKey of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride?
The InChIKey is KMZVJJZOOPXADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.ClH/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;/h4-5,8H,6-7,9,15H2,1-3H3;1H.
What are the key properties of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride?
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride has a molecular weight of 284.79 g/mol, XLogP of 2.98, 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-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride is sourced from PubChem (CID 53487766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).