3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine

C17H17N5 — CID 18785815

IUPAC3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine
SMILES[N-]=[N+]=NCCc1cccc(C2Cc3ccccc3C(N)=N2)c1
InChIInChI=1S/C17H17N5/c18-17-15-7-2-1-5-13(15)11-16(21-17)14-6-3-4-12(10-14)8-9-20-22-19/h1-7,10,16H,8-9,11H2,(H2,18,21)
InChIKeyVOBLFTCBIDEBQE-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.54
Rot. Bonds4

About 3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine

3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine (PubChem CID 18785815) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine.

Molecular Properties

Compound Name3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine
PubChem CID18785815
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine
SMILES[N-]=[N+]=NCCc1cccc(C2Cc3ccccc3C(N)=N2)c1
InChIInChI=1S/C17H17N5/c18-17-15-7-2-1-5-13(15)11-16(21-17)14-6-3-4-12(10-14)8-9-20-22-19/h1-7,10,16H,8-9,11H2,(H2,18,21)
InChIKeyVOBLFTCBIDEBQE-UHFFFAOYSA-N
XLogP3.54
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine?
The IUPAC name of 3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine (CID 18785815) is 3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine.
What is the SMILES notation for 3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine?
The canonical SMILES for 3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine is [N-]=[N+]=NCCc1cccc(C2Cc3ccccc3C(N)=N2)c1.
What is the InChIKey of 3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine?
The InChIKey is VOBLFTCBIDEBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c18-17-15-7-2-1-5-13(15)11-16(21-17)14-6-3-4-12(10-14)8-9-20-22-19/h1-7,10,16H,8-9,11H2,(H2,18,21).
What are the key properties of 3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine?
3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine has a molecular weight of 291.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-azidoethyl)phenyl]-3,4-dihydroisoquinolin-1-amine is sourced from PubChem (CID 18785815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).