2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride

C16H29Cl3N2O3 — CID 17214206

IUPAC2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
SMILESCCOc1cc(CNCCCNCCO)cc(Cl)c1OCC.Cl.Cl
InChIInChI=1S/C16H27ClN2O3.2ClH/c1-3-21-15-11-13(10-14(17)16(15)22-4-2)12-19-7-5-6-18-8-9-20;;/h10-11,18-20H,3-9,12H2,1-2H3;2*1H
InChIKeyWMUVHQRULOTSJB-UHFFFAOYSA-N
MW403.78 g/mol
LogP3.04
Rot. Bonds12

About 2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride

2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride (PubChem CID 17214206) has the molecular formula C16H29Cl3N2O3 and a molecular weight of 403.78 g/mol. Its IUPAC name is 2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
PubChem CID17214206
Molecular FormulaC16H29Cl3N2O3
Molecular Weight403.78 g/mol
Exact Mass402.12
IUPAC Name2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
SMILESCCOc1cc(CNCCCNCCO)cc(Cl)c1OCC.Cl.Cl
InChIInChI=1S/C16H27ClN2O3.2ClH/c1-3-21-15-11-13(10-14(17)16(15)22-4-2)12-19-7-5-6-18-8-9-20;;/h10-11,18-20H,3-9,12H2,1-2H3;2*1H
InChIKeyWMUVHQRULOTSJB-UHFFFAOYSA-N
XLogP3.04
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214212
2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214142
2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214144
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]ethylamino]ethanol
CID 4721160
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 28700914
2-[2-chloro-6-ethoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4720831

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride (CID 17214206) is 2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride is CCOc1cc(CNCCCNCCO)cc(Cl)c1OCC.Cl.Cl.
What is the InChIKey of 2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
The InChIKey is WMUVHQRULOTSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O3.2ClH/c1-3-21-15-11-13(10-14(17)16(15)22-4-2)12-19-7-5-6-18-8-9-20;;/h10-11,18-20H,3-9,12H2,1-2H3;2*1H.
What are the key properties of 2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride has a molecular weight of 403.78 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17214206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).