4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid

C15H21NO3 — CID 62392576

IUPAC4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid
SMILESCCN(CC1(C(=O)O)CCOCC1)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-2-16(13-6-4-3-5-7-13)12-15(14(17)18)8-10-19-11-9-15/h3-7H,2,8-12H2,1H3,(H,17,18)
InChIKeyPAEVNTGVMPIKOU-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.39
Rot. Bonds5

About 4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid

4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid (PubChem CID 62392576) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid
PubChem CID62392576
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid
SMILESCCN(CC1(C(=O)O)CCOCC1)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-2-16(13-6-4-3-5-7-13)12-15(14(17)18)8-10-19-11-9-15/h3-7H,2,8-12H2,1H3,(H,17,18)
InChIKeyPAEVNTGVMPIKOU-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(N-ethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 82114218
3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid
CID 62272520
4-[[[methyl(phenyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440277
4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62391190
N-ethyl-N-[[3-(propylaminomethyl)oxolan-3-yl]methyl]aniline
CID 62263802
4-[[cyclopropyl(methyl)amino]methyl]oxane-4-carboxylic acid
CID 62390479
4-(aminomethyl)-N-methyl-N-phenyloxane-4-carboxamide;hydrochloride
CID 120916942
3-[[benzyl(methyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272842
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid
CID 62392237
4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid
CID 146639724
4-(2-phenoxyethyl)oxane-4-carboxylic acid
CID 62907146
N,N-diethylaniline
CID 7061

Frequently Asked Questions

What is the IUPAC name of 4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid (CID 62392576) is 4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid is CCN(CC1(C(=O)O)CCOCC1)c1ccccc1.
What is the InChIKey of 4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid?
The InChIKey is PAEVNTGVMPIKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-16(13-6-4-3-5-7-13)12-15(14(17)18)8-10-19-11-9-15/h3-7H,2,8-12H2,1H3,(H,17,18).
What are the key properties of 4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid?
4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62392576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).