N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride

C27H43Cl3N2O2 — CID 17214531

IUPACN',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OCc2ccccc2Cl)c(OCC)c1.Cl.Cl
InChIInChI=1S/C27H41ClN2O2.2ClH/c1-4-7-17-30(18-8-5-2)19-11-16-29-21-23-14-15-26(27(20-23)31-6-3)32-22-24-12-9-10-13-25(24)28;;/h9-10,12-15,20,29H,4-8,11,16-19,21-22H2,1-3H3;2*1H
InChIKeyLYIJCDSIDHZRLW-UHFFFAOYSA-N
MW534.01 g/mol
LogP7.54
Rot. Bonds17

About N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride

N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214531) has the molecular formula C27H43Cl3N2O2 and a molecular weight of 534.01 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214531
Molecular FormulaC27H43Cl3N2O2
Molecular Weight534.01 g/mol
Exact Mass532.24
IUPAC NameN',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OCc2ccccc2Cl)c(OCC)c1.Cl.Cl
InChIInChI=1S/C27H41ClN2O2.2ClH/c1-4-7-17-30(18-8-5-2)19-11-16-29-21-23-14-15-26(27(20-23)31-6-3)32-22-24-12-9-10-13-25(24)28;;/h9-10,12-15,20,29H,4-8,11,16-19,21-22H2,1-3H3;2*1H
InChIKeyLYIJCDSIDHZRLW-UHFFFAOYSA-N
XLogP7.54
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 57.54
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',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine
CID 17214534
N'-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215470
2-[3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propylamino]ethanol
CID 17214095
N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214557
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215005
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17292583
N',N'-dibutyl-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214703
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290516
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537619
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17290984
N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214631
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol
CID 29242019

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride (CID 17214531) is N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1ccc(OCc2ccccc2Cl)c(OCC)c1.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is LYIJCDSIDHZRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClN2O2.2ClH/c1-4-7-17-30(18-8-5-2)19-11-16-29-21-23-14-15-26(27(20-23)31-6-3)32-22-24-12-9-10-13-25(24)28;;/h9-10,12-15,20,29H,4-8,11,16-19,21-22H2,1-3H3;2*1H.
What are the key properties of N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 534.01 g/mol, XLogP of 7.54, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).