2-(methylamino)ethyl benzoate

C20H26N2O4 — CID 158644589

IUPAC2-(methylamino)ethyl benzoate
SMILESCNCCOC(=O)c1ccccc1.CNCCOC(=O)c1ccccc1
InChIInChI=1S/2C10H13NO2/c2*1-11-7-8-13-10(12)9-5-3-2-4-6-9/h2*2-6,11H,7-8H2,1H3
InChIKeyIAUQKLSVPDSZPN-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.13
Rot. Bonds8

About 2-(methylamino)ethyl benzoate

2-(methylamino)ethyl benzoate (PubChem CID 158644589) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-(methylamino)ethyl benzoate.

Molecular Properties

Compound Name2-(methylamino)ethyl benzoate
PubChem CID158644589
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-(methylamino)ethyl benzoate
SMILESCNCCOC(=O)c1ccccc1.CNCCOC(=O)c1ccccc1
InChIInChI=1S/2C10H13NO2/c2*1-11-7-8-13-10(12)9-5-3-2-4-6-9/h2*2-6,11H,7-8H2,1H3
InChIKeyIAUQKLSVPDSZPN-UHFFFAOYSA-N
XLogP2.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-(methylamino)undecyl benzoate
CID 177292547
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
(111C)butyl benzoate
CID 11994383
2-(butoxycarbonylamino)ethyl benzoate
CID 570837
2-benzoyloxyethyl benzoate;ethene
CID 67969171
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
[(2-benzoyloxyethylamino)azaniumyl]azanide
CID 176837320
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
azane;2-methoxyethyl benzoate
CID 174560204
3-oxobutyl benzoate
CID 10899468
1,1'-biphenyl;butyl benzoate
CID 67401065

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl benzoate?
The IUPAC name of 2-(methylamino)ethyl benzoate (CID 158644589) is 2-(methylamino)ethyl benzoate.
What is the SMILES notation for 2-(methylamino)ethyl benzoate?
The canonical SMILES for 2-(methylamino)ethyl benzoate is CNCCOC(=O)c1ccccc1.CNCCOC(=O)c1ccccc1.
What is the InChIKey of 2-(methylamino)ethyl benzoate?
The InChIKey is IAUQKLSVPDSZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13NO2/c2*1-11-7-8-13-10(12)9-5-3-2-4-6-9/h2*2-6,11H,7-8H2,1H3.
What are the key properties of 2-(methylamino)ethyl benzoate?
2-(methylamino)ethyl benzoate has a molecular weight of 358.44 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl benzoate is sourced from PubChem (CID 158644589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).