methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate

C13H18ClNO3 — CID 110027527

IUPACmethyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate
SMILESCCN(CCO)Cc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C13H18ClNO3/c1-3-15(6-7-16)9-11-8-10(13(17)18-2)4-5-12(11)14/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyUPBVIWUOTPRMBJ-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.94
Rot. Bonds6

About methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate

methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate (PubChem CID 110027527) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate
PubChem CID110027527
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate
SMILESCCN(CCO)Cc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C13H18ClNO3/c1-3-15(6-7-16)9-11-8-10(13(17)18-2)4-5-12(11)14/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyUPBVIWUOTPRMBJ-UHFFFAOYSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
3-chloro-4-[[ethyl(2-hydroxyethyl)amino]methyl]benzamide
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methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
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methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
CID 120835241
methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate
CID 67103540
methyl 4-chloro-3-hydroxybenzoate
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3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
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4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzamide
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CID 145134119

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate (CID 110027527) is methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate is CCN(CCO)Cc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate?
The InChIKey is UPBVIWUOTPRMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-15(6-7-16)9-11-8-10(13(17)18-2)4-5-12(11)14/h4-5,8,16H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate?
methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate has a molecular weight of 271.74 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate is sourced from PubChem (CID 110027527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).