2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate

C16H25NO3 — CID 106448096

IUPAC2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate
SMILESCNCCc1ccccc1C(=O)OCCOCC(C)C
InChIInChI=1S/C16H25NO3/c1-13(2)12-19-10-11-20-16(18)15-7-5-4-6-14(15)8-9-17-3/h4-7,13,17H,8-12H2,1-3H3
InChIKeyFQIKNFJYWKSPHD-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.28
Rot. Bonds9

About 2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate

2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate (PubChem CID 106448096) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate
PubChem CID106448096
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate
SMILESCNCCc1ccccc1C(=O)OCCOCC(C)C
InChIInChI=1S/C16H25NO3/c1-13(2)12-19-10-11-20-16(18)15-7-5-4-6-14(15)8-9-17-3/h4-7,13,17H,8-12H2,1-3H3
InChIKeyFQIKNFJYWKSPHD-UHFFFAOYSA-N
XLogP2.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-[2-(methylamino)ethyl]benzoate
CID 104548518
heptyl 2-[2-(methylamino)ethyl]benzoate
CID 104548525
3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613183
2-[2-(methylamino)ethyl]benzamide
CID 69094527
1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91711567
2-(7-methyloctoxy)ethyl 2-butylbenzoate
CID 140608631
2-[2-(methylamino)ethyl]benzohydrazide
CID 104547939
2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate
CID 106448117
N-(1-ethoxypropan-2-yl)-2-[2-(methylamino)ethyl]benzamide
CID 104547790
4-methoxy-2-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613237
2-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613172
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[2-(methylamino)ethyl]benzamide
CID 104547692

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate (CID 106448096) is 2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate is CNCCc1ccccc1C(=O)OCCOCC(C)C.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate?
The InChIKey is FQIKNFJYWKSPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13(2)12-19-10-11-20-16(18)15-7-5-4-6-14(15)8-9-17-3/h4-7,13,17H,8-12H2,1-3H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate?
2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate has a molecular weight of 279.38 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate is sourced from PubChem (CID 106448096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).