N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine

C16H27ClN2O2 — CID 17215598

IUPACN'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Cl)c(OCC)c(OCC)c1
InChIInChI=1S/C16H27ClN2O2/c1-4-18-8-7-9-19-12-13-10-14(17)16(21-6-3)15(11-13)20-5-2/h10-11,18-19H,4-9,12H2,1-3H3
InChIKeyFXDKMXCUESYJQJ-UHFFFAOYSA-N
MW314.86 g/mol
LogP3.23
Rot. Bonds11

About N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine

N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine (PubChem CID 17215598) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
PubChem CID17215598
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC NameN'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Cl)c(OCC)c(OCC)c1
InChIInChI=1S/C16H27ClN2O2/c1-4-18-8-7-9-19-12-13-10-14(17)16(21-6-3)15(11-13)20-5-2/h10-11,18-19H,4-9,12H2,1-3H3
InChIKeyFXDKMXCUESYJQJ-UHFFFAOYSA-N
XLogP3.23
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 53.23
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

N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367
N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215527
N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215530
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579
2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214212
(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 28700914
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
2-[2-chloro-6-ethoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4720831

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine (CID 17215598) is N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine is CCNCCCNCc1cc(Cl)c(OCC)c(OCC)c1.
What is the InChIKey of N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The InChIKey is FXDKMXCUESYJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-4-18-8-7-9-19-12-13-10-14(17)16(21-6-3)15(11-13)20-5-2/h10-11,18-19H,4-9,12H2,1-3H3.
What are the key properties of N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine has a molecular weight of 314.86 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 17215598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).