tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H22N2O2 — CID 115049006

IUPACtert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(CN)c2C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-8-7-11-5-4-6-12(9-16)13(11)10-17/h4-6H,7-10,16H2,1-3H3
InChIKeyJSULXIJZZOBMAW-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.44
Rot. Bonds1

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

tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 115049006) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID115049006
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nametert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(CN)c2C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-8-7-11-5-4-6-12(9-16)13(11)10-17/h4-6H,7-10,16H2,1-3H3
InChIKeyJSULXIJZZOBMAW-UHFFFAOYSA-N
XLogP2.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
tert-Butyl (cis-4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
CID 72735990
Ethyl (trans-4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
CID 72736199
tert-Butyl (trans-4-((3,4-Dihydroisoquinolin-2(1H)-yl)methyl)cyclohexyl)carbamate
CID 72736379
Tert-butyl 4-(aminomethyl)-4-phenylpiperidine-1-carboxylate
CID 10565452
Tert-butyl 1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 15112489
Ethyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 25178885
Tert-butyl 4-(4-(aminomethyl)benzyl)piperazine-1-carboxylate
CID 103616556
Methyl 7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 24901532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 115049006) is tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(CN)c2C1.
What is the InChIKey of tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JSULXIJZZOBMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-8-7-11-5-4-6-12(9-16)13(11)10-17/h4-6H,7-10,16H2,1-3H3.
What are the key properties of tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 115049006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).