1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine

C14H21BrFNO — CID 79709539

IUPAC1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine
SMILESCCCOCC(Cc1cc(F)cc(Br)c1)NCC
InChIInChI=1S/C14H21BrFNO/c1-3-5-18-10-14(17-4-2)8-11-6-12(15)9-13(16)7-11/h6-7,9,14,17H,3-5,8,10H2,1-2H3
InChIKeyRBTQVEZDAYEIBT-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.54
Rot. Bonds8

About 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine

1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine (PubChem CID 79709539) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine
PubChem CID79709539
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine
SMILESCCCOCC(Cc1cc(F)cc(Br)c1)NCC
InChIInChI=1S/C14H21BrFNO/c1-3-5-18-10-14(17-4-2)8-11-6-12(15)9-13(16)7-11/h6-7,9,14,17H,3-5,8,10H2,1-2H3
InChIKeyRBTQVEZDAYEIBT-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-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

Related Compounds

1-(3,5-difluorophenyl)-N-ethyl-4-propoxybutan-2-amine
CID 105412474
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propan-2-ylsulfanylpropan-2-amine
CID 79709055
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-(3-fluorophenyl)propan-2-amine
CID 79699790
1-(3-bromo-5-fluorophenyl)-3-tert-butylsulfanyl-N-ethylpropan-2-amine
CID 79709297
1-bromo-3-fluoro-5-(propoxymethyl)benzene
CID 79701687
4-(2,2-difluoroethoxy)-1-(3,5-difluorophenyl)-N-ethylbutan-2-amine
CID 103149509
1-(4-bromothiophen-2-yl)-N-ethyl-3-propoxypropan-2-amine
CID 62604703
1-(3-bromo-5-fluorophenyl)-3-(3-ethoxycyclobutyl)-N-ethylpropan-2-amine
CID 103169189
1-(3-bromo-5-fluorophenyl)-4-methyl-N-propylpentan-2-amine
CID 79709200
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-pyridin-3-ylpropan-2-amine
CID 79708649
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
CID 79708988
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-2-amine
CID 79708965

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine (CID 79709539) is 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine is CCCOCC(Cc1cc(F)cc(Br)c1)NCC.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine?
The InChIKey is RBTQVEZDAYEIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-3-5-18-10-14(17-4-2)8-11-6-12(15)9-13(16)7-11/h6-7,9,14,17H,3-5,8,10H2,1-2H3.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine?
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine has a molecular weight of 318.23 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine is sourced from PubChem (CID 79709539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).