methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate

C11H14ClNO3 — CID 69333181

IUPACmethyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate
SMILESCNC(C)Oc1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C11H14ClNO3/c1-7(13-2)16-10-5-4-8(6-9(10)12)11(14)15-3/h4-7,13H,1-3H3
InChIKeyOOISHAOIFHTKCB-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.07
Rot. Bonds4

About methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate

methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate (PubChem CID 69333181) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate
PubChem CID69333181
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Namemethyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate
SMILESCNC(C)Oc1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C11H14ClNO3/c1-7(13-2)16-10-5-4-8(6-9(10)12)11(14)15-3/h4-7,13H,1-3H3
InChIKeyOOISHAOIFHTKCB-UHFFFAOYSA-N
XLogP2.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-chloro-4-[1-[(2-methylpropan-2-yl)oxy]propoxy]benzoate
CID 67113702
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 4-(2-bromoethoxy)-3-chlorobenzoate
CID 54595805
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoate
CID 1010111
methyl 3-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 2122611
methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
CID 58306484

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate?
The IUPAC name of methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate (CID 69333181) is methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate?
The canonical SMILES for methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate is CNC(C)Oc1ccc(C(=O)OC)cc1Cl.
What is the InChIKey of methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate?
The InChIKey is OOISHAOIFHTKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-7(13-2)16-10-5-4-8(6-9(10)12)11(14)15-3/h4-7,13H,1-3H3.
What are the key properties of methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate?
methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate has a molecular weight of 243.69 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate is sourced from PubChem (CID 69333181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).