N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine

C21H28BrClN2O2 — CID 17215494

IUPACN'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C21H28BrClN2O2/c1-3-24-10-5-11-25-14-17-12-19(22)21(20(13-17)26-4-2)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24-25H,3-5,10-11,14-15H2,1-2H3
InChIKeyFABBYZJTGMNYAZ-UHFFFAOYSA-N
MW455.82 g/mol
LogP5.17
Rot. Bonds12

About N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine

N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine (PubChem CID 17215494) has the molecular formula C21H28BrClN2O2 and a molecular weight of 455.82 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
PubChem CID17215494
Molecular FormulaC21H28BrClN2O2
Molecular Weight455.82 g/mol
Exact Mass454.10
IUPAC NameN'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C21H28BrClN2O2/c1-3-24-10-5-11-25-14-17-12-19(22)21(20(13-17)26-4-2)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24-25H,3-5,10-11,14-15H2,1-2H3
InChIKeyFABBYZJTGMNYAZ-UHFFFAOYSA-N
XLogP5.17
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214555
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716320
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292876
N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215806
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720564
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291003
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine
CID 17209299

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine (CID 17215494) is N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine is CCNCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1.
What is the InChIKey of N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The InChIKey is FABBYZJTGMNYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrClN2O2/c1-3-24-10-5-11-25-14-17-12-19(22)21(20(13-17)26-4-2)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24-25H,3-5,10-11,14-15H2,1-2H3.
What are the key properties of N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine has a molecular weight of 455.82 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 17215494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).