2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine

C14H21BrFNO — CID 83234665

IUPAC2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Oc1ccc(F)c(Br)c1
InChIInChI=1S/C14H21BrFNO/c1-3-5-12(10-17-8-4-2)18-11-6-7-14(16)13(15)9-11/h6-7,9,12,17H,3-5,8,10H2,1-2H3
InChIKeyOTWUBWDJAJLKOB-UHFFFAOYSA-N
MW318.23 g/mol
LogP4.14
Rot. Bonds8

About 2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine

2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine (PubChem CID 83234665) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine
PubChem CID83234665
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Oc1ccc(F)c(Br)c1
InChIInChI=1S/C14H21BrFNO/c1-3-5-12(10-17-8-4-2)18-11-6-7-14(16)13(15)9-11/h6-7,9,12,17H,3-5,8,10H2,1-2H3
InChIKeyOTWUBWDJAJLKOB-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propylpentan-1-amine
CID 102747436
2-(4-fluorophenoxy)-N-propylpentan-1-amine
CID 83045947
2-(3-fluoro-4-methylphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 107170893
2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 55197357
2-(4-bromophenoxy)-N-propylbutan-1-amine
CID 62454410
N-ethyl-2-(4-fluorophenoxy)pentan-1-amine
CID 83046488
2-bromo-1-fluoro-4-(2-methylpentoxy)benzene
CID 83233407
2-(2-fluoro-3-methylphenoxy)-N-propylpentan-1-amine
CID 107661333
N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 83232859
2-(2-methoxy-4-methylphenoxy)-N-propylpentan-1-amine
CID 83046472
N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine
CID 65201064
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine
CID 63523291

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine (CID 83234665) is 2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine is CCCNCC(CCC)Oc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine?
The InChIKey is OTWUBWDJAJLKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-3-5-12(10-17-8-4-2)18-11-6-7-14(16)13(15)9-11/h6-7,9,12,17H,3-5,8,10H2,1-2H3.
What are the key properties of 2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine?
2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine is sourced from PubChem (CID 83234665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).