methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate

C13H18N2O3 — CID 142435878

IUPACmethyl 4-amino-3-(morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(N)c(CN2CCOCC2)c1
InChIInChI=1S/C13H18N2O3/c1-17-13(16)10-2-3-12(14)11(8-10)9-15-4-6-18-7-5-15/h2-3,8H,4-7,9,14H2,1H3
InChIKeyXLXYOBQOAUCXLB-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.89
Rot. Bonds3

About methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate

methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate (PubChem CID 142435878) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(morpholin-4-ylmethyl)benzoate
PubChem CID142435878
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-amino-3-(morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(N)c(CN2CCOCC2)c1
InChIInChI=1S/C13H18N2O3/c1-17-13(16)10-2-3-12(14)11(8-10)9-15-4-6-18-7-5-15/h2-3,8H,4-7,9,14H2,1H3
InChIKeyXLXYOBQOAUCXLB-UHFFFAOYSA-N
XLogP0.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
CID 67335502
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate
CID 67530674
methyl 4-methoxy-2-(morpholin-4-ylmethyl)benzoate
CID 67322163
2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-2-oxoacetic acid
CID 117447646
dimethyl 5-[[4-(morpholin-4-ylmethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 9045335
methyl 4-amino-3-(3-oxopropyl)benzoate
CID 134648414
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
4-hydroxy-N-methoxy-N-methyl-3-(morpholin-4-ylmethyl)benzamide
CID 86639069
2-morpholin-4-ylethyl 3-amino-4-methoxybenzoate
CID 61321668
methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate
CID 171492195

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate (CID 142435878) is methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate is COC(=O)c1ccc(N)c(CN2CCOCC2)c1.
What is the InChIKey of methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate?
The InChIKey is XLXYOBQOAUCXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-13(16)10-2-3-12(14)11(8-10)9-15-4-6-18-7-5-15/h2-3,8H,4-7,9,14H2,1H3.
What are the key properties of methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate?
methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate has a molecular weight of 250.30 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 142435878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).