N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride

C17H25Cl3N2O2S — CID 17333153

IUPACN'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCNCCCNCc1cc(Cl)c(OCc2cccs2)c(OC)c1.Cl.Cl
InChIInChI=1S/C17H23ClN2O2S.2ClH/c1-19-6-4-7-20-11-13-9-15(18)17(16(10-13)21-2)22-12-14-5-3-8-23-14;;/h3,5,8-10,19-20H,4,6-7,11-12H2,1-2H3;2*1H
InChIKeyZEPAQINENGHULU-UHFFFAOYSA-N
MW427.83 g/mol
LogP4.53
Rot. Bonds10

About N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride

N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride (PubChem CID 17333153) has the molecular formula C17H25Cl3N2O2S and a molecular weight of 427.83 g/mol. Its IUPAC name is N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
PubChem CID17333153
Molecular FormulaC17H25Cl3N2O2S
Molecular Weight427.83 g/mol
Exact Mass426.07
IUPAC NameN'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCNCCCNCc1cc(Cl)c(OCc2cccs2)c(OC)c1.Cl.Cl
InChIInChI=1S/C17H23ClN2O2S.2ClH/c1-19-6-4-7-20-11-13-9-15(18)17(16(10-13)21-2)22-12-14-5-3-8-23-14;;/h3,5,8-10,19-20H,4,6-7,11-12H2,1-2H3;2*1H
InChIKeyZEPAQINENGHULU-UHFFFAOYSA-N
XLogP4.53
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.83
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 17290121
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715962
(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
CID 7248523
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2997364
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720921
N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride
CID 21233350
(1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol
CID 8637889
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine
CID 4721798
N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60887543
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride
CID 17056852

Frequently Asked Questions

What is the IUPAC name of N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride (CID 17333153) is N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride is CNCCCNCc1cc(Cl)c(OCc2cccs2)c(OC)c1.Cl.Cl.
What is the InChIKey of N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The InChIKey is ZEPAQINENGHULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2S.2ClH/c1-19-6-4-7-20-11-13-9-15(18)17(16(10-13)21-2)22-12-14-5-3-8-23-14;;/h3,5,8-10,19-20H,4,6-7,11-12H2,1-2H3;2*1H.
What are the key properties of N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride has a molecular weight of 427.83 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17333153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).