propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate

C15H22N2O2 — CID 170959483

IUPACpropan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(c1)CN(CCN)CC2
InChIInChI=1S/C15H22N2O2/c1-11(2)19-15(18)13-4-3-12-5-7-17(8-6-16)10-14(12)9-13/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyWSLUWVJBIZLPOW-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.57
Rot. Bonds4

About propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate

propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 170959483) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID170959483
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namepropan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(c1)CN(CCN)CC2
InChIInChI=1S/C15H22N2O2/c1-11(2)19-15(18)13-4-3-12-5-7-17(8-6-16)10-14(12)9-13/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyWSLUWVJBIZLPOW-UHFFFAOYSA-N
XLogP1.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82582032
propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 54197305
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
propan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 60704491
propan-2-yl 1-methyl-2,3-dihydroindole-5-carboxylate
CID 133062973
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170318468
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582429
2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456931
1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one
CID 69152414
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82581927
propan-2-yl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate;hydrochloride
CID 133062529
2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279824

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 170959483) is propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate is CC(C)OC(=O)c1ccc2c(c1)CN(CCN)CC2.
What is the InChIKey of propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is WSLUWVJBIZLPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)19-15(18)13-4-3-12-5-7-17(8-6-16)10-14(12)9-13/h3-4,9,11H,5-8,10,16H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 170959483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).