dodecyl 2-[benzyl(methyl)amino]acetate

C22H37NO2 — CID 101127570

IUPACdodecyl 2-[benzyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)Cc1ccccc1
InChIInChI=1S/C22H37NO2/c1-3-4-5-6-7-8-9-10-11-15-18-25-22(24)20-23(2)19-21-16-13-12-14-17-21/h12-14,16-17H,3-11,15,18-20H2,1-2H3
InChIKeyUMCBAQWBMCZCFH-UHFFFAOYSA-N
MW347.54 g/mol
LogP5.58
Rot. Bonds15

About dodecyl 2-[benzyl(methyl)amino]acetate

dodecyl 2-[benzyl(methyl)amino]acetate (PubChem CID 101127570) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is dodecyl 2-[benzyl(methyl)amino]acetate.

Molecular Properties

Compound Namedodecyl 2-[benzyl(methyl)amino]acetate
PubChem CID101127570
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Namedodecyl 2-[benzyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)Cc1ccccc1
InChIInChI=1S/C22H37NO2/c1-3-4-5-6-7-8-9-10-11-15-18-25-22(24)20-23(2)19-21-16-13-12-14-17-21/h12-14,16-17H,3-11,15,18-20H2,1-2H3
InChIKeyUMCBAQWBMCZCFH-UHFFFAOYSA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-phenylacetate;oxophosphanium
CID 160645862
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
4-O-benzyl 1-O-octyl butanedioate
CID 528266
dihexyl 2-benzylbutanedioate
CID 71443446
1-[benzyl(methyl)amino]-3-hexylnonan-2-one
CID 129213407
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
decyl 5-phenylpentanoate
CID 91723581
6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate
CID 20725912
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[benzyl(methyl)amino]acetate?
The IUPAC name of dodecyl 2-[benzyl(methyl)amino]acetate (CID 101127570) is dodecyl 2-[benzyl(methyl)amino]acetate.
What is the SMILES notation for dodecyl 2-[benzyl(methyl)amino]acetate?
The canonical SMILES for dodecyl 2-[benzyl(methyl)amino]acetate is CCCCCCCCCCCCOC(=O)CN(C)Cc1ccccc1.
What is the InChIKey of dodecyl 2-[benzyl(methyl)amino]acetate?
The InChIKey is UMCBAQWBMCZCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-3-4-5-6-7-8-9-10-11-15-18-25-22(24)20-23(2)19-21-16-13-12-14-17-21/h12-14,16-17H,3-11,15,18-20H2,1-2H3.
What are the key properties of dodecyl 2-[benzyl(methyl)amino]acetate?
dodecyl 2-[benzyl(methyl)amino]acetate has a molecular weight of 347.54 g/mol, XLogP of 5.58, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[benzyl(methyl)amino]acetate is sourced from PubChem (CID 101127570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).