2-[4-(dimethylamino)phenyl]ethyl dodecanoate

C22H37NO2 — CID 54169047

IUPAC2-[4-(dimethylamino)phenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCc1ccc(N(C)C)cc1
InChIInChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-12-13-22(24)25-19-18-20-14-16-21(17-15-20)23(2)3/h14-17H,4-13,18-19H2,1-3H3
InChIKeyOTSOJMVNSUQHBJ-UHFFFAOYSA-N
MW347.54 g/mol
LogP5.76
Rot. Bonds14

About 2-[4-(dimethylamino)phenyl]ethyl dodecanoate

2-[4-(dimethylamino)phenyl]ethyl dodecanoate (PubChem CID 54169047) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]ethyl dodecanoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]ethyl dodecanoate
PubChem CID54169047
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name2-[4-(dimethylamino)phenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCc1ccc(N(C)C)cc1
InChIInChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-12-13-22(24)25-19-18-20-14-16-21(17-15-20)23(2)3/h14-17H,4-13,18-19H2,1-3H3
InChIKeyOTSOJMVNSUQHBJ-UHFFFAOYSA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate
CID 174402485
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
CID 59839504
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
CID 21044048
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]ethyl dodecanoate?
The IUPAC name of 2-[4-(dimethylamino)phenyl]ethyl dodecanoate (CID 54169047) is 2-[4-(dimethylamino)phenyl]ethyl dodecanoate.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]ethyl dodecanoate?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]ethyl dodecanoate?
The InChIKey is OTSOJMVNSUQHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-12-13-22(24)25-19-18-20-14-16-21(17-15-20)23(2)3/h14-17H,4-13,18-19H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]ethyl dodecanoate?
2-[4-(dimethylamino)phenyl]ethyl dodecanoate has a molecular weight of 347.54 g/mol, XLogP of 5.76, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]ethyl dodecanoate is sourced from PubChem (CID 54169047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).