2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline

C21H27NO — CID 44563682

IUPAC2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(CCCOCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H27NO/c1-2-8-19(9-3-1)10-6-16-23-17-7-14-22-15-13-20-11-4-5-12-21(20)18-22/h1-5,8-9,11-12H,6-7,10,13-18H2
InChIKeyDVQVPXDBTRCKQH-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.08
Rot. Bonds8

About 2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline

2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 44563682) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID44563682
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(CCCOCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H27NO/c1-2-8-19(9-3-1)10-6-16-23-17-7-14-22-15-13-20-11-4-5-12-21(20)18-22/h1-5,8-9,11-12H,6-7,10,13-18H2
InChIKeyDVQVPXDBTRCKQH-UHFFFAOYSA-N
XLogP4.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline (CID 44563682) is 2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline is c1ccc(CCCOCCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DVQVPXDBTRCKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-2-8-19(9-3-1)10-6-16-23-17-7-14-22-15-13-20-11-4-5-12-21(20)18-22/h1-5,8-9,11-12H,6-7,10,13-18H2.
What are the key properties of 2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline?
2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 309.45 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenylpropoxy)propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 44563682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).