1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine

C16H25BrFNO — CID 105131969

IUPAC1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
SMILESCCCNC(CCOCCC)Cc1cc(Br)ccc1F
InChIInChI=1S/C16H25BrFNO/c1-3-8-19-15(7-10-20-9-4-2)12-13-11-14(17)5-6-16(13)18/h5-6,11,15,19H,3-4,7-10,12H2,1-2H3
InChIKeyZXZDZZRCNGRFDJ-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.32
Rot. Bonds10

About 1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine

1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine (PubChem CID 105131969) has the molecular formula C16H25BrFNO and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
PubChem CID105131969
Molecular FormulaC16H25BrFNO
Molecular Weight346.28 g/mol
Exact Mass345.11
IUPAC Name1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
SMILESCCCNC(CCOCCC)Cc1cc(Br)ccc1F
InChIInChI=1S/C16H25BrFNO/c1-3-8-19-15(7-10-20-9-4-2)12-13-11-14(17)5-6-16(13)18/h5-6,11,15,19H,3-4,7-10,12H2,1-2H3
InChIKeyZXZDZZRCNGRFDJ-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.32
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

1-(2-bromo-4-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105136340
1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105172109
1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 62603016
1-(5-bromo-2-fluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 63890254
3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79093212
1-(5-bromo-2-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128761
1-(5-bromo-2-fluorophenyl)-5-ethoxy-N-ethylpentan-2-amine
CID 105131796
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol
CID 62607672
1-(2-bromo-4-fluorophenyl)-4-ethoxy-N-propylbutan-2-amine
CID 105136270
1-(3-fluoro-4-methoxyphenyl)-4-propoxy-N-propylbutan-2-amine
CID 105122233
1-(2-fluoro-3-methoxyphenyl)-4-propoxy-N-propylbutan-2-amine
CID 105180625
1-(2,4-dichlorophenyl)-4-ethoxy-N-propylbutan-2-amine
CID 115601707

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine (CID 105131969) is 1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine is CCCNC(CCOCCC)Cc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine?
The InChIKey is ZXZDZZRCNGRFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFNO/c1-3-8-19-15(7-10-20-9-4-2)12-13-11-14(17)5-6-16(13)18/h5-6,11,15,19H,3-4,7-10,12H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine?
1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine has a molecular weight of 346.28 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine is sourced from PubChem (CID 105131969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).