2-(4-dodecyl-N-ethylanilino)acetic acid

C22H37NO2 — CID 139931897

IUPAC2-(4-dodecyl-N-ethylanilino)acetic acid
SMILESCCCCCCCCCCCCc1ccc(N(CC)CC(=O)O)cc1
InChIInChI=1S/C22H37NO2/c1-3-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)23(4-2)19-22(24)25/h15-18H,3-14,19H2,1-2H3,(H,24,25)
InChIKeyBJBVTXQNXLVLKL-UHFFFAOYSA-N
MW347.54 g/mol
LogP6.06
Rot. Bonds15

About 2-(4-dodecyl-N-ethylanilino)acetic acid

2-(4-dodecyl-N-ethylanilino)acetic acid (PubChem CID 139931897) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 2-(4-dodecyl-N-ethylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-dodecyl-N-ethylanilino)acetic acid
PubChem CID139931897
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name2-(4-dodecyl-N-ethylanilino)acetic acid
SMILESCCCCCCCCCCCCc1ccc(N(CC)CC(=O)O)cc1
InChIInChI=1S/C22H37NO2/c1-3-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)23(4-2)19-22(24)25/h15-18H,3-14,19H2,1-2H3,(H,24,25)
InChIKeyBJBVTXQNXLVLKL-UHFFFAOYSA-N
XLogP6.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one
CID 163945129
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
carbamoyl-(4-nonylphenyl)carbamic acid
CID 18988894
8-[4-(diethylamino)phenyl]octan-1-ol
CID 163869246
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
4-hexyl-N,N-diphenylaniline
CID 20525221
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-octadecyl-N,N-diphenylaniline
CID 162035815
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319541
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecyl-N-ethylanilino)acetic acid?
The IUPAC name of 2-(4-dodecyl-N-ethylanilino)acetic acid (CID 139931897) is 2-(4-dodecyl-N-ethylanilino)acetic acid.
What is the SMILES notation for 2-(4-dodecyl-N-ethylanilino)acetic acid?
The canonical SMILES for 2-(4-dodecyl-N-ethylanilino)acetic acid is CCCCCCCCCCCCc1ccc(N(CC)CC(=O)O)cc1.
What is the InChIKey of 2-(4-dodecyl-N-ethylanilino)acetic acid?
The InChIKey is BJBVTXQNXLVLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-3-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)23(4-2)19-22(24)25/h15-18H,3-14,19H2,1-2H3,(H,24,25).
What are the key properties of 2-(4-dodecyl-N-ethylanilino)acetic acid?
2-(4-dodecyl-N-ethylanilino)acetic acid has a molecular weight of 347.54 g/mol, XLogP of 6.06, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecyl-N-ethylanilino)acetic acid is sourced from PubChem (CID 139931897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).