4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid

C16H24N2O3 — CID 66245915

IUPAC4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1ccc(N(C)C)cc1)C1COCC1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-18(15-11-21-10-14(15)16(19)20)9-12-5-7-13(8-6-12)17(2)3/h5-8,14-15H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyHKRJTIMIHGCJDU-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.67
Rot. Bonds6

About 4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid

4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid (PubChem CID 66245915) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid
PubChem CID66245915
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1ccc(N(C)C)cc1)C1COCC1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-18(15-11-21-10-14(15)16(19)20)9-12-5-7-13(8-6-12)17(2)3/h5-8,14-15H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyHKRJTIMIHGCJDU-UHFFFAOYSA-N
XLogP1.67
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245299
4-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245722
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 81157408
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 106889571
4-[[4-(dimethylamino)benzoyl]-methylamino]oxolane-3-carboxylic acid
CID 66235943
4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66246912
4-[furan-3-ylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253874
4-[ethyl-[(2-methylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66246701
4-[(4-cyclopropylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79977911
4-[ethyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558024
4-[propyl(pyridin-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66252672

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid (CID 66245915) is 4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid is CCN(Cc1ccc(N(C)C)cc1)C1COCC1C(=O)O.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is HKRJTIMIHGCJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-18(15-11-21-10-14(15)16(19)20)9-12-5-7-13(8-6-12)17(2)3/h5-8,14-15H,4,9-11H2,1-3H3,(H,19,20).
What are the key properties of 4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid?
4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66245915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).