N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine

C13H19BrFNO — CID 91074179

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO/c1-3-6-17-9-10(2)16-8-11-4-5-12(14)13(15)7-11/h4-5,7,10,16H,3,6,8-9H2,1-2H3
InChIKeyDAWWLVSIYHTDJJ-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.49
Rot. Bonds7

About N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine

N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine (PubChem CID 91074179) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine
PubChem CID91074179
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO/c1-3-6-17-9-10(2)16-8-11-4-5-12(14)13(15)7-11/h4-5,7,10,16H,3,6,8-9H2,1-2H3
InChIKeyDAWWLVSIYHTDJJ-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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine (CID 91074179) is N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine is CCCOCC(C)NCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine?
The InChIKey is DAWWLVSIYHTDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-3-6-17-9-10(2)16-8-11-4-5-12(14)13(15)7-11/h4-5,7,10,16H,3,6,8-9H2,1-2H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-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-[(4-bromo-3-fluorophenyl)methyl]-1-propoxypropan-2-amine is sourced from PubChem (CID 91074179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).