N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine

C27H38FNO — CID 18314228

IUPACN,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCN(CC)C1CCc2cccc(CCCCOCCCc3cccc(F)c3)c2C1
InChIInChI=1S/C27H38FNO/c1-3-29(4-2)26-17-16-24-14-8-13-23(27(24)21-26)12-5-6-18-30-19-9-11-22-10-7-15-25(28)20-22/h7-8,10,13-15,20,26H,3-6,9,11-12,16-19,21H2,1-2H3
InChIKeyJROVLPGYRIWBBF-UHFFFAOYSA-N
MW411.61 g/mol
LogP6.00
Rot. Bonds12

About N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine

N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 18314228) has the molecular formula C27H38FNO and a molecular weight of 411.61 g/mol. Its IUPAC name is N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound NameN,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID18314228
Molecular FormulaC27H38FNO
Molecular Weight411.61 g/mol
Exact Mass411.29
IUPAC NameN,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCN(CC)C1CCc2cccc(CCCCOCCCc3cccc(F)c3)c2C1
InChIInChI=1S/C27H38FNO/c1-3-29(4-2)26-17-16-24-14-8-13-23(27(24)21-26)12-5-6-18-30-19-9-11-22-10-7-15-25(28)20-22/h7-8,10,13-15,20,26H,3-6,9,11-12,16-19,21H2,1-2H3
InChIKeyJROVLPGYRIWBBF-UHFFFAOYSA-N
XLogP6.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine 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 N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine (CID 18314228) is N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine is CCN(CC)C1CCc2cccc(CCCCOCCCc3cccc(F)c3)c2C1.
What is the InChIKey of N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is JROVLPGYRIWBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FNO/c1-3-29(4-2)26-17-16-24-14-8-13-23(27(24)21-26)12-5-6-18-30-19-9-11-22-10-7-15-25(28)20-22/h7-8,10,13-15,20,26H,3-6,9,11-12,16-19,21H2,1-2H3.
What are the key properties of N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 411.61 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-8-[4-[3-(3-fluorophenyl)propoxy]butyl]-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 18314228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).