N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride

C20H29Cl3N2O2 — CID 17215535

IUPACN'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNCc1cc(Cl)c(OCc2ccccc2)c(OC)c1.Cl.Cl
InChIInChI=1S/C20H27ClN2O2.2ClH/c1-3-22-10-7-11-23-14-17-12-18(21)20(19(13-17)24-2)25-15-16-8-5-4-6-9-16;;/h4-6,8-9,12-13,22-23H,3,7,10-11,14-15H2,1-2H3;2*1H
InChIKeyCIHZKYGHRRPGCX-UHFFFAOYSA-N
MW435.82 g/mol
LogP4.86
Rot. Bonds11

About N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride

N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215535) has the molecular formula C20H29Cl3N2O2 and a molecular weight of 435.82 g/mol. Its IUPAC name is N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215535
Molecular FormulaC20H29Cl3N2O2
Molecular Weight435.82 g/mol
Exact Mass434.13
IUPAC NameN'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNCc1cc(Cl)c(OCc2ccccc2)c(OC)c1.Cl.Cl
InChIInChI=1S/C20H27ClN2O2.2ClH/c1-3-22-10-7-11-23-14-17-12-18(21)20(19(13-17)24-2)25-15-16-8-5-4-6-9-16;;/h4-6,8-9,12-13,22-23H,3,7,10-11,14-15H2,1-2H3;2*1H
InChIKeyCIHZKYGHRRPGCX-UHFFFAOYSA-N
XLogP4.86
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2958913
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
2-[2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155273
2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214142
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289491
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17055583
N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215527

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (CID 17215535) is N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is CCNCCCNCc1cc(Cl)c(OCc2ccccc2)c(OC)c1.Cl.Cl.
What is the InChIKey of N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is CIHZKYGHRRPGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2.2ClH/c1-3-22-10-7-11-23-14-17-12-18(21)20(19(13-17)24-2)25-15-16-8-5-4-6-9-16;;/h4-6,8-9,12-13,22-23H,3,7,10-11,14-15H2,1-2H3;2*1H.
What are the key properties of N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 435.82 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).