propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate

C15H22N2O2 — CID 54197305

IUPACpropan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCC(C)OC(=O)CCN1CCc2ccc(N)cc2C1
InChIInChI=1S/C15H22N2O2/c1-11(2)19-15(18)6-8-17-7-5-12-3-4-14(16)9-13(12)10-17/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyPMTATSGWRVRQGN-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.97
Rot. Bonds4

About propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate

propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate (PubChem CID 54197305) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
PubChem CID54197305
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namepropan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCC(C)OC(=O)CCN1CCc2ccc(N)cc2C1
InChIInChI=1S/C15H22N2O2/c1-11(2)19-15(18)6-8-17-7-5-12-3-4-14(16)9-13(12)10-17/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyPMTATSGWRVRQGN-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The IUPAC name of propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate (CID 54197305) is propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate.
What is the SMILES notation for propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The canonical SMILES for propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate is CC(C)OC(=O)CCN1CCc2ccc(N)cc2C1.
What is the InChIKey of propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The InChIKey is PMTATSGWRVRQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)19-15(18)6-8-17-7-5-12-3-4-14(16)9-13(12)10-17/h3-4,9,11H,5-8,10,16H2,1-2H3.
What are the key properties of propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate has a molecular weight of 262.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate is sourced from PubChem (CID 54197305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).