2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C21H33NO — CID 44563686

IUPAC2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESc1ccc(CCCOCCCN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C21H33NO/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/h1-3,8-9,20-21H,4-7,10-18H2
InChIKeyGORIVPRCNIUNIA-UHFFFAOYSA-N
MW315.50 g/mol
LogP4.54
Rot. Bonds8

About 2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 44563686) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID44563686
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESc1ccc(CCCOCCCN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C21H33NO/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/h1-3,8-9,20-21H,4-7,10-18H2
InChIKeyGORIVPRCNIUNIA-UHFFFAOYSA-N
XLogP4.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 44563686) is 2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is c1ccc(CCCOCCCN2CCC3CCCCC3C2)cc1.
What is the InChIKey of 2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is GORIVPRCNIUNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO/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/h1-3,8-9,20-21H,4-7,10-18H2.
What are the key properties of 2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[3-(3-phenylpropoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 315.50 g/mol, XLogP of 4.54, 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]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 44563686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).