3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine

C13H19BrFN — CID 62529881

IUPAC3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
SMILESCCCNCC(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFN/c1-3-6-16-9-10(2)7-11-8-12(14)4-5-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3
InChIKeyAAPLHTDOVNVIQS-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.77
Rot. Bonds6

About 3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine

3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine (PubChem CID 62529881) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
PubChem CID62529881
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
SMILESCCCNCC(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFN/c1-3-6-16-9-10(2)7-11-8-12(14)4-5-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3
InChIKeyAAPLHTDOVNVIQS-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

N-[3-(5-bromo-2-fluorophenyl)-2-methylpropyl]cyclopropanamine
CID 62528286
3-(4-bromophenyl)-2-methyl-N-propylpropan-1-amine
CID 62531086
3-(2,3-difluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 62528277
3-(2,5-dichlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 64666245
1-(5-bromo-2-fluorophenyl)-N,4-dimethylhexan-2-amine
CID 115839350
N-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-2-methylpropan-1-amine
CID 65037198
1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one
CID 83933876
4-(5-bromo-2-fluorophenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 64666270
3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79093212
1-(5-bromo-2-fluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 63890254
4-(5-bromo-2-fluorophenyl)-N-ethyl-3-methylbutan-2-amine
CID 60995995
N-[2-(5-bromo-2-fluorophenyl)-1-thiophen-3-ylethyl]propan-1-amine
CID 63412592

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine (CID 62529881) is 3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine is CCCNCC(C)Cc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
The InChIKey is AAPLHTDOVNVIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-3-6-16-9-10(2)7-11-8-12(14)4-5-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3.
What are the key properties of 3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-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 3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 62529881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).