2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid

C15H21NO3 — CID 115221393

IUPAC2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c(N(C)CC2CC2C(=O)O)cc1C
InChIInChI=1S/C15H21NO3/c1-9-6-14(19-4)10(2)5-13(9)16(3)8-11-7-12(11)15(17)18/h5-6,11-12H,7-8H2,1-4H3,(H,17,18)
InChIKeySGKQZKHGBJDKBB-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.47
Rot. Bonds5

About 2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid

2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115221393) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115221393
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c(N(C)CC2CC2C(=O)O)cc1C
InChIInChI=1S/C15H21NO3/c1-9-6-14(19-4)10(2)5-13(9)16(3)8-11-7-12(11)15(17)18/h5-6,11-12H,7-8H2,1-4H3,(H,17,18)
InChIKeySGKQZKHGBJDKBB-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-N,3,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221411
2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380
2-[(2,5-dimethoxy-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116927040
2-[(N,2-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221435
2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221377
2-(4-methoxy-N,2,5-trimethylanilino)ethanol
CID 115216098
[1-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropyl]methanol
CID 115243345
5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one
CID 115236337
2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221370
N-(azetidin-3-ylmethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115207406
N-cyclopropyl-N'-(4-methoxy-2,5-dimethylphenyl)-N'-methylethane-1,2-diamine
CID 115206845
methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate
CID 115142263

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid (CID 115221393) is 2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid is COc1cc(C)c(N(C)CC2CC2C(=O)O)cc1C.
What is the InChIKey of 2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is SGKQZKHGBJDKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-6-14(19-4)10(2)5-13(9)16(3)8-11-7-12(11)15(17)18/h5-6,11-12H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid?
2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115221393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).