N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine

C16H23BrFNO — CID 62904854

IUPACN-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cc(F)ccc2Br)CCOCC1
InChIInChI=1S/C16H23BrFNO/c1-2-7-19-12-16(5-8-20-9-6-16)11-13-10-14(18)3-4-15(13)17/h3-4,10,19H,2,5-9,11-12H2,1H3
InChIKeyFAQIGVAYLUCUFZ-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.93
Rot. Bonds6

About N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine

N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine (PubChem CID 62904854) has the molecular formula C16H23BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
PubChem CID62904854
Molecular FormulaC16H23BrFNO
Molecular Weight344.27 g/mol
Exact Mass343.09
IUPAC NameN-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cc(F)ccc2Br)CCOCC1
InChIInChI=1S/C16H23BrFNO/c1-2-7-19-12-16(5-8-20-9-6-16)11-13-10-14(18)3-4-15(13)17/h3-4,10,19H,2,5-9,11-12H2,1H3
InChIKeyFAQIGVAYLUCUFZ-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.93
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-[[3-[(5-fluoro-2-methylphenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 105374955
N-[[1-[(2-bromo-5-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 65194817
N-[[1-[(2-bromo-5-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine
CID 62726004
1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 62906086
N-[[4-[(5-fluoro-2-methylphenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 105374968
N-[[1-[(5-fluoro-2-methylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 105374909
N-[[4-[(2,4-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 62905405
N-[[4-[(5-fluoro-2-methylphenyl)methyl]oxan-4-yl]methyl]propan-2-amine
CID 105374964
N-[1-[1-[(2-bromo-5-fluorophenyl)methyl]cyclopropyl]ethyl]propan-1-amine
CID 106798000
N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine
CID 63037575
2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone
CID 116748785
N-[[3-[(2-bromo-5-methoxyphenyl)methyl]oxolan-3-yl]methyl]ethanamine
CID 65326633

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine (CID 62904854) is N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine is CCCNCC1(Cc2cc(F)ccc2Br)CCOCC1.
What is the InChIKey of N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
The InChIKey is FAQIGVAYLUCUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-2-7-19-12-16(5-8-20-9-6-16)11-13-10-14(18)3-4-15(13)17/h3-4,10,19H,2,5-9,11-12H2,1H3.
What are the key properties of N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine has a molecular weight of 344.27 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62904854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).