N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine

C13H17Br2NO2 — CID 43220909

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C13H17Br2NO2/c1-3-18-6-4-5-16-9-10-7-11(14)8-12(15)13(10)17-2/h3,7-8,16H,1,4-6,9H2,2H3
InChIKeyWNEKGTLQJAWYTQ-UHFFFAOYSA-N
MW379.09 g/mol
LogP3.86
Rot. Bonds8

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine (PubChem CID 43220909) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine
PubChem CID43220909
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C13H17Br2NO2/c1-3-18-6-4-5-16-9-10-7-11(14)8-12(15)13(10)17-2/h3,7-8,16H,1,4-6,9H2,2H3
InChIKeyWNEKGTLQJAWYTQ-UHFFFAOYSA-N
XLogP3.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725705
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-difluoroethanamine
CID 115405637
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 29224940
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61071467
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
N-cyclopropyl-3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propanamide
CID 78977647
N-[(2,4-dimethylphenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725701
1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
CID 47271899
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
3-ethenoxy-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 4789471
1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
CID 63452417

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine (CID 43220909) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine is C=COCCCNCc1cc(Br)cc(Br)c1OC.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine?
The InChIKey is WNEKGTLQJAWYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-3-18-6-4-5-16-9-10-7-11(14)8-12(15)13(10)17-2/h3,7-8,16H,1,4-6,9H2,2H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine has a molecular weight of 379.09 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine is sourced from PubChem (CID 43220909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).