1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid

C13H17NO2 — CID 106702438

IUPAC1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(N)c(C2(C(=O)O)CC2C)c1
InChIInChI=1S/C13H17NO2/c1-7-4-8(2)11(14)10(5-7)13(12(15)16)6-9(13)3/h4-5,9H,6,14H2,1-3H3,(H,15,16)
InChIKeyAKSYMXWLXDWXQN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.25
Rot. Bonds2

About 1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid

1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid (PubChem CID 106702438) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid
PubChem CID106702438
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(N)c(C2(C(=O)O)CC2C)c1
InChIInChI=1S/C13H17NO2/c1-7-4-8(2)11(14)10(5-7)13(12(15)16)6-9(13)3/h4-5,9H,6,14H2,1-3H3,(H,15,16)
InChIKeyAKSYMXWLXDWXQN-UHFFFAOYSA-N
XLogP2.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 106702434
1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid
CID 106702527
2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylic acid
CID 83483787
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 116842907
2-amino-2-(2-amino-3,5-dimethylphenyl)acetic acid
CID 55297245
cobalt;2,4,6-trimethylaniline
CID 159454360
1-(2,3,5-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117311256
2-[1-(2-chloro-3,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84799380
1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 83488510
3-(2-amino-3,5-dimethylanilino)propanoic acid
CID 91671731
2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid
CID 139760976
1-(2-methoxy-5-methylphenyl)-2-methylcyclopentane-1-carboxylic acid
CID 79679423

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid (CID 106702438) is 1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid is Cc1cc(C)c(N)c(C2(C(=O)O)CC2C)c1.
What is the InChIKey of 1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is AKSYMXWLXDWXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-7-4-8(2)11(14)10(5-7)13(12(15)16)6-9(13)3/h4-5,9H,6,14H2,1-3H3,(H,15,16).
What are the key properties of 1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid?
1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 106702438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).