N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

C20H29Cl3N2O2 — CID 17292583

IUPACN-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
SMILESCOc1cc(CNCCCN(C)C)ccc1OCc1ccccc1Cl.Cl.Cl
InChIInChI=1S/C20H27ClN2O2.2ClH/c1-23(2)12-6-11-22-14-16-9-10-19(20(13-16)24-3)25-15-17-7-4-5-8-18(17)21;;/h4-5,7-10,13,22H,6,11-12,14-15H2,1-3H3;2*1H
InChIKeyREOLOJPIHQATON-UHFFFAOYSA-N
MW435.82 g/mol
LogP4.81
Rot. Bonds10

About N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17292583) has the molecular formula C20H29Cl3N2O2 and a molecular weight of 435.82 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
PubChem CID17292583
Molecular FormulaC20H29Cl3N2O2
Molecular Weight435.82 g/mol
Exact Mass434.13
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
SMILESCOc1cc(CNCCCN(C)C)ccc1OCc1ccccc1Cl.Cl.Cl
InChIInChI=1S/C20H27ClN2O2.2ClH/c1-23(2)12-6-11-22-14-16-9-10-19(20(13-16)24-3)25-15-17-7-4-5-8-18(17)21;;/h4-5,7-10,13,22H,6,11-12,14-15H2,1-3H3;2*1H
InChIKeyREOLOJPIHQATON-UHFFFAOYSA-N
XLogP4.81
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 54.81
H-Bond Donors ≤ 51
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-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718175
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210404
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17292552
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 4716490
N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride
CID 17289780
N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214531
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290516
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209578
1-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17293750
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162172
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294648
N',N'-dibutyl-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214703

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (CID 17292583) is N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is COc1cc(CNCCCN(C)C)ccc1OCc1ccccc1Cl.Cl.Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is REOLOJPIHQATON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2.2ClH/c1-23(2)12-6-11-22-14-16-9-10-19(20(13-16)24-3)25-15-17-7-4-5-8-18(17)21;;/h4-5,7-10,13,22H,6,11-12,14-15H2,1-3H3;2*1H.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 435.82 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17292583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).