N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine

C13H19BrFNO — CID 28726559

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO/c1-10(2)17-7-3-6-16-9-11-8-12(14)4-5-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3
InChIKeyRSLMJVGGGKJAPX-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.49
Rot. Bonds7

About N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine

N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 28726559) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID28726559
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO/c1-10(2)17-7-3-6-16-9-11-8-12(14)4-5-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3
InChIKeyRSLMJVGGGKJAPX-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.49
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

N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 113222725
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine
CID 106122067
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725705
N-[(2,4-difluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726567
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889
N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 43242879
4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588373
N-[(2,5-dichlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 103844872
N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588161
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 28726847

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine (CID 28726559) is N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is RSLMJVGGGKJAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-10(2)17-7-3-6-16-9-11-8-12(14)4-5-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 304.20 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 28726559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).