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

C15H22N2O2 — CID 95473848

IUPACtert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1CN
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-9-8-11-6-4-5-7-12(11)13(17)10-16/h4-7,13H,8-10,16H2,1-3H3/t13-/m1/s1
InChIKeyVHKNZTWMVNWAOC-CYBMUJFWSA-N
MW262.35 g/mol
LogP2.48
Rot. Bonds1

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

tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 95473848) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID95473848
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nametert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1CN
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-9-8-11-6-4-5-7-12(11)13(17)10-16/h4-7,13H,8-10,16H2,1-3H3/t13-/m1/s1
InChIKeyVHKNZTWMVNWAOC-CYBMUJFWSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 1-(aminomethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 171786791
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284690
tert-butyl 8-(aminomethyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 171786850
1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899
tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284692
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone
CID 167906369
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315
tert-butyl 1-[3-(3-bromo-5-cyanophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898913
methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 113369056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 95473848) is tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1CN.
What is the InChIKey of tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VHKNZTWMVNWAOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-9-8-11-6-4-5-7-12(11)13(17)10-16/h4-7,13H,8-10,16H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 95473848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).