1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid

C15H21NO2 — CID 115242747

IUPAC1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(C)C)cc1NCC1(C(=O)O)CC1
InChIInChI=1S/C15H21NO2/c1-10(2)12-5-4-11(3)13(8-12)16-9-15(6-7-15)14(17)18/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLMPVGCXFUQNZCH-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.40
Rot. Bonds5

About 1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid

1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242747) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115242747
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(C)C)cc1NCC1(C(=O)O)CC1
InChIInChI=1S/C15H21NO2/c1-10(2)12-5-4-11(3)13(8-12)16-9-15(6-7-15)14(17)18/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLMPVGCXFUQNZCH-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-methoxy-4-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242735
3-(2-methyl-5-propan-2-ylanilino)propanoic acid
CID 82494306
2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid
CID 115220542
1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246413
N,N-dimethyl-2-(2-methyl-5-propan-2-ylanilino)acetamide
CID 82496447
5-(2-methyl-5-propan-2-ylanilino)pentan-2-one
CID 115236245
1-[(2,3,5,6-tetramethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242711
4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120542344
N-(2-methyl-5-propan-2-ylphenyl)-2-sulfanylacetamide
CID 21131547
1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 113334501
1-[[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450378
1-amino-3-(2-methyl-5-propan-2-ylanilino)propan-2-ol
CID 115121142

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid (CID 115242747) is 1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid is Cc1ccc(C(C)C)cc1NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LMPVGCXFUQNZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)12-5-4-11(3)13(8-12)16-9-15(6-7-15)14(17)18/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid?
1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).