N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine

C13H19BrFN — CID 79709252

IUPACN-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H19BrFN/c1-10(2)9-16-5-3-4-11-6-12(14)8-13(15)7-11/h6-8,10,16H,3-5,9H2,1-2H3
InChIKeyXIRYKPBMDCMXEK-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.77
Rot. Bonds6

About N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine

N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine (PubChem CID 79709252) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine
PubChem CID79709252
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC NameN-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H19BrFN/c1-10(2)9-16-5-3-4-11-6-12(14)8-13(15)7-11/h6-8,10,16H,3-5,9H2,1-2H3
InChIKeyXIRYKPBMDCMXEK-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
CID 79709686
4-(3-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 79709608
4-(3-bromo-5-fluorophenyl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81017251
2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 79708857
N-[3-[5-(3-bromo-5-fluorophenyl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine
CID 65184536
4-(4-fluoro-3,5-dimethylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303435
6-(3-bromo-5-fluorophenyl)-N-methylhexan-3-amine
CID 79709363
N-[[1-[(3-bromo-5-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 79709667
6-(3-bromo-5-fluorophenyl)-N-ethyl-2-methylhexan-3-amine
CID 79709529
N-[[1-[(3-bromo-5-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
CID 79697362
3-(3,5-difluorophenyl)-N-propylpropan-1-amine
CID 64504664
N-[3-(3,5-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 62783978

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine (CID 79709252) is N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine is CC(C)CNCCCc1cc(F)cc(Br)c1.
What is the InChIKey of N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine?
The InChIKey is XIRYKPBMDCMXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-10(2)9-16-5-3-4-11-6-12(14)8-13(15)7-11/h6-8,10,16H,3-5,9H2,1-2H3.
What are the key properties of N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine?
N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine has a molecular weight of 288.20 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79709252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).