N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine

C13H19BrFNO — CID 61168889

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
SMILESCCCCOCCNCc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO/c1-2-3-7-17-8-6-16-10-11-9-12(14)4-5-13(11)15/h4-5,9,16H,2-3,6-8,10H2,1H3
InChIKeyHGHGHXANPWDOSH-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.49
Rot. Bonds8

About N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine

N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine (PubChem CID 61168889) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
PubChem CID61168889
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
SMILESCCCCOCCNCc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO/c1-2-3-7-17-8-6-16-10-11-9-12(14)4-5-13(11)15/h4-5,9,16H,2-3,6-8,10H2,1H3
InChIKeyHGHGHXANPWDOSH-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258310
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
2-butoxy-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876306
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725705
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
CID 17207665
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
CID 17207664

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine (CID 61168889) is N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine is CCCCOCCNCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine?
The InChIKey is HGHGHXANPWDOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-2-3-7-17-8-6-16-10-11-9-12(14)4-5-13(11)15/h4-5,9,16H,2-3,6-8,10H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine?
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine has a molecular weight of 304.20 g/mol, XLogP of 3.49, 8 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]-2-butoxyethanamine is sourced from PubChem (CID 61168889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).