N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C16H23N5 — CID 56709969

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCC(Cn1cncn1)NCCN1CCc2ccccc2C1
InChIInChI=1S/C16H23N5/c1-14(10-21-13-17-12-19-21)18-7-9-20-8-6-15-4-2-3-5-16(15)11-20/h2-5,12-14,18H,6-11H2,1H3
InChIKeyLZEGMTYEKXABJB-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.31
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 56709969) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID56709969
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCC(Cn1cncn1)NCCN1CCc2ccccc2C1
InChIInChI=1S/C16H23N5/c1-14(10-21-13-17-12-19-21)18-7-9-20-8-6-15-4-2-3-5-16(15)11-20/h2-5,12-14,18H,6-11H2,1H3
InChIKeyLZEGMTYEKXABJB-UHFFFAOYSA-N
XLogP1.31
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 56709969) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is CC(Cn1cncn1)NCCN1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is LZEGMTYEKXABJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-14(10-21-13-17-12-19-21)18-7-9-20-8-6-15-4-2-3-5-16(15)11-20/h2-5,12-14,18H,6-11H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 285.39 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 56709969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).