1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid

C14H19NO3 — CID 115242776

IUPAC1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1c(C)cc(NCC2(C(=O)O)CC2)cc1C
InChIInChI=1S/C14H19NO3/c1-9-6-11(7-10(2)12(9)18-3)15-8-14(4-5-14)13(16)17/h6-7,15H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyDINMPJDGEWEPOW-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.59
Rot. Bonds5

About 1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid

1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242776) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115242776
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1c(C)cc(NCC2(C(=O)O)CC2)cc1C
InChIInChI=1S/C14H19NO3/c1-9-6-11(7-10(2)12(9)18-3)15-8-14(4-5-14)13(16)17/h6-7,15H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyDINMPJDGEWEPOW-UHFFFAOYSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
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

1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242966
N-(4-methoxy-3,5-dimethylphenyl)-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115182914
1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242707
1-[(2,3,5,6-tetramethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242711
1-[(4-carbamoyl-3-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433360
methyl 2-(4-methoxy-3,5-dimethylanilino)acetate
CID 115232720
1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(4-methoxy-3,5-dimethylphenyl)urea
CID 72841080
2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid
CID 115241061
N'-(4-methoxy-3,5-dimethylphenyl)methanediamine
CID 115225476
2-(4-methoxy-3,5-dimethylanilino)acetaldehyde
CID 115222701
1-[(2-methoxy-4-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242735
methyl 1-[(4-ethoxy-3-methylanilino)methyl]cyclopropane-1-carboxylate
CID 115247424

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid (CID 115242776) is 1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid is COc1c(C)cc(NCC2(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DINMPJDGEWEPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-6-11(7-10(2)12(9)18-3)15-8-14(4-5-14)13(16)17/h6-7,15H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid?
1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).