N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine

C13H17BrFNO — CID 103854477

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine
SMILESC=CCCOCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNO/c1-2-3-7-17-8-6-16-10-11-4-5-13(15)12(14)9-11/h2,4-5,9,16H,1,3,6-8,10H2
InChIKeySBOCAIUUNQGPIK-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.27
Rot. Bonds8

About N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine

N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine (PubChem CID 103854477) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine
PubChem CID103854477
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine
SMILESC=CCCOCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNO/c1-2-3-7-17-8-6-16-10-11-4-5-13(15)12(14)9-11/h2,4-5,9,16H,1,3,6-8,10H2
InChIKeySBOCAIUUNQGPIK-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452
2-but-3-enoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 103854371
2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103854397
N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615242
2-but-3-enoxy-N-(2,3-dihydro-1H-inden-5-ylmethyl)ethanamine
CID 103854378
2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106833860
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine
CID 103854381
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-but-3-enoxyethanamine
CID 103854412

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine (CID 103854477) is N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine is C=CCCOCCNCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine?
The InChIKey is SBOCAIUUNQGPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-2-3-7-17-8-6-16-10-11-4-5-13(15)12(14)9-11/h2,4-5,9,16H,1,3,6-8,10H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine?
N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine has a molecular weight of 302.19 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine is sourced from PubChem (CID 103854477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).