N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine

C20H26BrClN2O2 — CID 66537948

IUPACN'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCNC)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H26BrClN2O2/c1-3-25-19-11-16(13-24-10-4-9-23-2)18(21)12-20(19)26-14-15-5-7-17(22)8-6-15/h5-8,11-12,23-24H,3-4,9-10,13-14H2,1-2H3
InChIKeyUQYXBVOBWITEMY-UHFFFAOYSA-N
MW441.80 g/mol
LogP4.78
Rot. Bonds11

About N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine

N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine (PubChem CID 66537948) has the molecular formula C20H26BrClN2O2 and a molecular weight of 441.80 g/mol. Its IUPAC name is N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
PubChem CID66537948
Molecular FormulaC20H26BrClN2O2
Molecular Weight441.80 g/mol
Exact Mass440.09
IUPAC NameN'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCNC)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H26BrClN2O2/c1-3-25-19-11-16(13-24-10-4-9-23-2)18(21)12-20(19)26-14-15-5-7-17(22)8-6-15/h5-8,11-12,23-24H,3-4,9-10,13-14H2,1-2H3
InChIKeyUQYXBVOBWITEMY-UHFFFAOYSA-N
XLogP4.78
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.80
LogP ≤ 54.78
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

5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66532814
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537828
N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537944
N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537888
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
CID 66533757
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66533528
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720041
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663

Frequently Asked Questions

What is the IUPAC name of N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine (CID 66537948) is N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine is CCOc1cc(CNCCCNC)c(Br)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine?
The InChIKey is UQYXBVOBWITEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrClN2O2/c1-3-25-19-11-16(13-24-10-4-9-23-2)18(21)12-20(19)26-14-15-5-7-17(22)8-6-15/h5-8,11-12,23-24H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine?
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine has a molecular weight of 441.80 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 66537948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).