N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine

C13H19BrFN — CID 62528631

IUPACN-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFN/c1-13(2,3)16-8-4-5-10-6-7-11(15)9-12(10)14/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyBOSVKVGELKDKAL-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.91
Rot. Bonds4

About N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine

N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine (PubChem CID 62528631) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine
PubChem CID62528631
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC NameN-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFN/c1-13(2,3)16-8-4-5-10-6-7-11(15)9-12(10)14/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyBOSVKVGELKDKAL-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 62450936
4-(2-bromo-4-fluorophenyl)-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 81016299
2-bromo-1-(3-bromopropyl)-4-fluorobenzene
CID 62604582
2-bromo-1-(4-bromopentyl)-4-fluorobenzene
CID 64508019
N-[3-(2-fluoro-4-methoxyphenyl)propyl]-2-methylpropan-2-amine
CID 103396732
4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine
CID 62451485
N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
CID 81027861
4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 64503065
2-[(2-bromo-4-fluorophenyl)methyl]-N-tert-butyl-3-methylbutan-1-amine
CID 63520977
N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 107280009
N'-[(2-bromo-5-fluorophenyl)methyl]-N-tert-butyl-N'-methylethane-1,2-diamine
CID 113409211
N-tert-butyl-6-(4-fluorophenyl)hexan-1-amine
CID 65308639

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine (CID 62528631) is N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine is CC(C)(C)NCCCc1ccc(F)cc1Br.
What is the InChIKey of N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine?
The InChIKey is BOSVKVGELKDKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-13(2,3)16-8-4-5-10-6-7-11(15)9-12(10)14/h6-7,9,16H,4-5,8H2,1-3H3.
What are the key properties of N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine?
N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine has a molecular weight of 288.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 62528631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).