N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine

C13H21BrN2O — CID 113410172

IUPACN'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H21BrN2O/c1-3-15-7-4-8-16-10-11-5-6-13(17-2)12(14)9-11/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3
InChIKeyXLSWNJCADGWGOF-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.55
Rot. Bonds8

About N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine

N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine (PubChem CID 113410172) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
PubChem CID113410172
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC NameN'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H21BrN2O/c1-3-15-7-4-8-16-10-11-5-6-13(17-2)12(14)9-11/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3
InChIKeyXLSWNJCADGWGOF-UHFFFAOYSA-N
XLogP2.55
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine
CID 106153556
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
N-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804313
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657
N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine (CID 113410172) is N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine is CCNCCCNCc1ccc(OC)c(Br)c1.
What is the InChIKey of N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The InChIKey is XLSWNJCADGWGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-3-15-7-4-8-16-10-11-5-6-13(17-2)12(14)9-11/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3.
What are the key properties of N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine has a molecular weight of 301.23 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 113410172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).