N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

C16H23ClFNO2 — CID 43097194

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCC(NCCCOCC1CCCO1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H23ClFNO2/c1-12(13-5-6-16(18)15(17)10-13)19-7-3-8-20-11-14-4-2-9-21-14/h5-6,10,12,14,19H,2-4,7-9,11H2,1H3
InChIKeyDQGDWFOZEOYKLM-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.72
Rot. Bonds8

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (PubChem CID 43097194) has the molecular formula C16H23ClFNO2 and a molecular weight of 315.82 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
PubChem CID43097194
Molecular FormulaC16H23ClFNO2
Molecular Weight315.82 g/mol
Exact Mass315.14
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCC(NCCCOCC1CCCO1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H23ClFNO2/c1-12(13-5-6-16(18)15(17)10-13)19-7-3-8-20-11-14-4-2-9-21-14/h5-6,10,12,14,19H,2-4,7-9,11H2,1H3
InChIKeyDQGDWFOZEOYKLM-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-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-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (CID 43097194) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is CC(NCCCOCC1CCCO1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The InChIKey is DQGDWFOZEOYKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO2/c1-12(13-5-6-16(18)15(17)10-13)19-7-3-8-20-11-14-4-2-9-21-14/h5-6,10,12,14,19H,2-4,7-9,11H2,1H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine has a molecular weight of 315.82 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is sourced from PubChem (CID 43097194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).