N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine

C15H21BrFNO — CID 81440274

IUPACN-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCOC1c1ccc(Br)c(F)c1
InChIInChI=1S/C15H21BrFNO/c1-2-7-18-10-12-4-3-8-19-15(12)11-5-6-13(16)14(17)9-11/h5-6,9,12,15,18H,2-4,7-8,10H2,1H3
InChIKeyLOYZGTMGWUXPEZ-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.06
Rot. Bonds5

About N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine

N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine (PubChem CID 81440274) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
PubChem CID81440274
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC NameN-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCOC1c1ccc(Br)c(F)c1
InChIInChI=1S/C15H21BrFNO/c1-2-7-18-10-12-4-3-8-19-15(12)11-5-6-13(16)14(17)9-11/h5-6,9,12,15,18H,2-4,7-8,10H2,1H3
InChIKeyLOYZGTMGWUXPEZ-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.06
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-[[2-(4-bromo-3-fluorophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 81442199
N-[[2-(4-bromo-2-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 79365554
N-[[2-(4-bromo-3-fluorophenyl)oxolan-3-yl]methyl]propan-2-amine
CID 81441664
2-(4-bromo-3-fluorophenyl)oxan-3-amine
CID 81441150
N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine
CID 79367591
N-[[2-(4-propan-2-yloxyphenyl)oxan-3-yl]methyl]propan-1-amine
CID 79370721
N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine
CID 102845700
N-[[2-(3,5-difluorophenyl)oxolan-3-yl]methyl]propan-1-amine
CID 106534593
N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 81156218
N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine
CID 79365307
N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine
CID 79365469
N-[[2-(4-cyclopropylphenyl)oxolan-3-yl]methyl]propan-1-amine
CID 79978075

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine (CID 81440274) is N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine is CCCNCC1CCCOC1c1ccc(Br)c(F)c1.
What is the InChIKey of N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine?
The InChIKey is LOYZGTMGWUXPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-2-7-18-10-12-4-3-8-19-15(12)11-5-6-13(16)14(17)9-11/h5-6,9,12,15,18H,2-4,7-8,10H2,1H3.
What are the key properties of N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine?
N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine has a molecular weight of 330.24 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 81440274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).