ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride

C17H27Cl2NO4 — CID 163337708

IUPACethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride
SMILESCCCNCc1cc(Cl)c(OC(C)C(=O)OCC)c(OCC)c1.Cl
InChIInChI=1S/C17H26ClNO4.ClH/c1-5-8-19-11-13-9-14(18)16(15(10-13)21-6-2)23-12(4)17(20)22-7-3;/h9-10,12,19H,5-8,11H2,1-4H3;1H
InChIKeyACYAQQKQXVBOSG-UHFFFAOYSA-N
MW380.31 g/mol
LogP3.99
Rot. Bonds10

About ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride

ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride (PubChem CID 163337708) has the molecular formula C17H27Cl2NO4 and a molecular weight of 380.31 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride
PubChem CID163337708
Molecular FormulaC17H27Cl2NO4
Molecular Weight380.31 g/mol
Exact Mass379.13
IUPAC Nameethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride
SMILESCCCNCc1cc(Cl)c(OC(C)C(=O)OCC)c(OCC)c1.Cl
InChIInChI=1S/C17H26ClNO4.ClH/c1-5-8-19-11-13-9-14(18)16(15(10-13)21-6-2)23-12(4)17(20)22-7-3;/h9-10,12,19H,5-8,11H2,1-4H3;1H
InChIKeyACYAQQKQXVBOSG-UHFFFAOYSA-N
XLogP3.99
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831
(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 28700914
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
2-[2-chloro-4-[[2-(diethylamino)ethylamino]methyl]-6-ethoxyphenoxy]acetamide;dihydrochloride
CID 17295349
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206
2-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290905
2-[2-chloro-6-ethoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4720831
N-tert-butyl-2-[4-(butylaminomethyl)-2-chloro-6-ethoxyphenoxy]acetamide;hydrochloride
CID 2951353
2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid
CID 102535900
ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate
CID 114319515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride?
The IUPAC name of ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride (CID 163337708) is ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride.
What is the SMILES notation for ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride?
The canonical SMILES for ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride is CCCNCc1cc(Cl)c(OC(C)C(=O)OCC)c(OCC)c1.Cl.
What is the InChIKey of ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride?
The InChIKey is ACYAQQKQXVBOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO4.ClH/c1-5-8-19-11-13-9-14(18)16(15(10-13)21-6-2)23-12(4)17(20)22-7-3;/h9-10,12,19H,5-8,11H2,1-4H3;1H.
What are the key properties of ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride?
ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride has a molecular weight of 380.31 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride is sourced from PubChem (CID 163337708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).