1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine

C16H25BrFNO — CID 105172109

IUPAC1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
SMILESCCCNC(CCOCCC)Cc1cccc(F)c1Br
InChIInChI=1S/C16H25BrFNO/c1-3-9-19-14(8-11-20-10-4-2)12-13-6-5-7-15(18)16(13)17/h5-7,14,19H,3-4,8-12H2,1-2H3
InChIKeyPMUYIMIYTCOAIE-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.32
Rot. Bonds10

About 1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine

1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine (PubChem CID 105172109) has the molecular formula C16H25BrFNO and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
PubChem CID105172109
Molecular FormulaC16H25BrFNO
Molecular Weight346.28 g/mol
Exact Mass345.11
IUPAC Name1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
SMILESCCCNC(CCOCCC)Cc1cccc(F)c1Br
InChIInChI=1S/C16H25BrFNO/c1-3-9-19-14(8-11-20-10-4-2)12-13-6-5-7-15(18)16(13)17/h5-7,14,19H,3-4,8-12H2,1-2H3
InChIKeyPMUYIMIYTCOAIE-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-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine
CID 105172057
1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105131969
1-(2-fluoro-3-methoxyphenyl)-4-propoxy-N-propylbutan-2-amine
CID 105180625
1-(2-bromo-3-fluorophenyl)-3-propan-2-yloxy-N-propylpropan-2-amine
CID 105172212
1-(2-bromo-4-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105136340
1-(2,3-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 55094101
[1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-yl]hydrazine
CID 102929724
1-(2-bromo-3-fluorophenyl)-N,3-dipropylhexan-2-amine
CID 105020425
1-(2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
CID 105090111
1-(2-bromophenyl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine
CID 103149935
1-(2-bromo-3-fluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 116715973
1-(2-bromo-4-fluorophenyl)-4-ethoxy-N-propylbutan-2-amine
CID 105136270

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine (CID 105172109) is 1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine is CCCNC(CCOCCC)Cc1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine?
The InChIKey is PMUYIMIYTCOAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFNO/c1-3-9-19-14(8-11-20-10-4-2)12-13-6-5-7-15(18)16(13)17/h5-7,14,19H,3-4,8-12H2,1-2H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine?
1-(2-bromo-3-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-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine is sourced from PubChem (CID 105172109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).