2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid

C15H22N2O2 — CID 81467547

IUPAC2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C2CC(C)N(C)C2)cc1
InChIInChI=1S/C15H22N2O2/c1-11-4-6-13(7-5-11)17(10-15(18)19)14-8-12(2)16(3)9-14/h4-7,12,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyNLBJTOCTDFZLOU-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.98
Rot. Bonds4

About 2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid

2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid (PubChem CID 81467547) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid
PubChem CID81467547
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C2CC(C)N(C)C2)cc1
InChIInChI=1S/C15H22N2O2/c1-11-4-6-13(7-5-11)17(10-15(18)19)14-8-12(2)16(3)9-14/h4-7,12,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyNLBJTOCTDFZLOU-UHFFFAOYSA-N
XLogP1.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid (CID 81467547) is 2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid is Cc1ccc(N(CC(=O)O)C2CC(C)N(C)C2)cc1.
What is the InChIKey of 2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid?
The InChIKey is NLBJTOCTDFZLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-4-6-13(7-5-11)17(10-15(18)19)14-8-12(2)16(3)9-14/h4-7,12,14H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid?
2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid has a molecular weight of 262.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid is sourced from PubChem (CID 81467547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).