N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine

C12H17BrFNO — CID 79710180

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCCCCNCc1cc(F)cc(Br)c1
InChIInChI=1S/C12H17BrFNO/c1-16-5-3-2-4-15-9-10-6-11(13)8-12(14)7-10/h6-8,15H,2-5,9H2,1H3
InChIKeyIXDVRZSZJCCSNN-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.10
Rot. Bonds7

About N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine

N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine (PubChem CID 79710180) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
PubChem CID79710180
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCCCCNCc1cc(F)cc(Br)c1
InChIInChI=1S/C12H17BrFNO/c1-16-5-3-2-4-15-9-10-6-11(13)8-12(14)7-10/h6-8,15H,2-5,9H2,1H3
InChIKeyIXDVRZSZJCCSNN-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.10
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-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine
CID 106242697
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 79710112
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 114164721
ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate
CID 79710345
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534
N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
CID 79709186
N-[(3-fluoro-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103654079
N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103880524
methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 114283744
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine (CID 79710180) is N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine is COCCCCNCc1cc(F)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine?
The InChIKey is IXDVRZSZJCCSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-16-5-3-2-4-15-9-10-6-11(13)8-12(14)7-10/h6-8,15H,2-5,9H2,1H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine has a molecular weight of 290.18 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine is sourced from PubChem (CID 79710180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).