N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine

C19H24Br2N2O — CID 17215806

IUPACN'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C19H24Br2N2O/c1-2-22-9-6-10-23-13-16-11-17(20)19(18(21)12-16)24-14-15-7-4-3-5-8-15/h3-5,7-8,11-12,22-23H,2,6,9-10,13-14H2,1H3
InChIKeyWQHJJTARGWFBQF-UHFFFAOYSA-N
MW456.22 g/mol
LogP4.88
Rot. Bonds10

About N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine

N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine (PubChem CID 17215806) has the molecular formula C19H24Br2N2O and a molecular weight of 456.22 g/mol. Its IUPAC name is N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
PubChem CID17215806
Molecular FormulaC19H24Br2N2O
Molecular Weight456.22 g/mol
Exact Mass454.03
IUPAC NameN'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C19H24Br2N2O/c1-2-22-9-6-10-23-13-16-11-17(20)19(18(21)12-16)24-14-15-7-4-3-5-8-15/h3-5,7-8,11-12,22-23H,2,6,9-10,13-14H2,1H3
InChIKeyWQHJJTARGWFBQF-UHFFFAOYSA-N
XLogP4.88
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.22
LogP ≤ 54.88
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-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17157112
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742220
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214953
N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215522
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
N'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670

Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine (CID 17215806) is N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine is CCNCCCNCc1cc(Br)c(OCc2ccccc2)c(Br)c1.
What is the InChIKey of N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The InChIKey is WQHJJTARGWFBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Br2N2O/c1-2-22-9-6-10-23-13-16-11-17(20)19(18(21)12-16)24-14-15-7-4-3-5-8-15/h3-5,7-8,11-12,22-23H,2,6,9-10,13-14H2,1H3.
What are the key properties of N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine has a molecular weight of 456.22 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 17215806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).