1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid

C13H17NO2 — CID 116943053

IUPAC1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c(C(N)C2(C(=O)O)CC2)c1
InChIInChI=1S/C13H17NO2/c1-8-3-4-9(2)10(7-8)11(14)13(5-6-13)12(15)16/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyHPENCVMMSDHPLO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.17
Rot. Bonds3

About 1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid

1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116943053) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116943053
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c(C(N)C2(C(=O)O)CC2)c1
InChIInChI=1S/C13H17NO2/c1-8-3-4-9(2)10(7-8)11(14)13(5-6-13)12(15)16/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyHPENCVMMSDHPLO-UHFFFAOYSA-N
XLogP2.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958928
1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid
CID 116944122
3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid
CID 116912879
1-[amino-(2,5-dimethylphenyl)methyl]-N,N-dimethylcycloheptan-1-amine
CID 79081682
bromo-(2,5-dimethylphenyl)methanamine
CID 116947555
1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943063
1-[hydroxy-(2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 84674072
4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid
CID 116938367
1-(2,5-dimethylphenyl)ethanamine
CID 4991344
methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116944322
1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943159
[1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclopropyl]methanol
CID 116958233

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 116943053) is 1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid is Cc1ccc(C)c(C(N)C2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HPENCVMMSDHPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-3-4-9(2)10(7-8)11(14)13(5-6-13)12(15)16/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of 1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116943053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).