2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid

C16H23NO2 — CID 116938640

IUPAC2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C(C)(C)C)ccc1C(N)C1CC1C(=O)O
InChIInChI=1S/C16H23NO2/c1-9-7-10(16(2,3)4)5-6-11(9)14(17)12-8-13(12)15(18)19/h5-7,12-14H,8,17H2,1-4H3,(H,18,19)
InChIKeyKXYDUPCQEUUXPL-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.01
Rot. Bonds3

About 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid

2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116938640) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116938640
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C(C)(C)C)ccc1C(N)C1CC1C(=O)O
InChIInChI=1S/C16H23NO2/c1-9-7-10(16(2,3)4)5-6-11(9)14(17)12-8-13(12)15(18)19/h5-7,12-14H,8,17H2,1-4H3,(H,18,19)
InChIKeyKXYDUPCQEUUXPL-UHFFFAOYSA-N
XLogP3.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(4-tert-butyl-2-methylphenyl)acetamide
CID 116850789
2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid
CID 116945103
2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid
CID 117042600
2-[amino-(4-propan-2-ylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116938559
[3-[amino-(4-tert-butyl-2-methylphenyl)methyl]oxetan-3-yl]methanol
CID 116944837
2-[amino-(6-methylnaphthalen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116938681
3-[amino-(5-tert-butyl-2-methylphenyl)methyl]cyclobutan-1-amine
CID 116937320
methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate
CID 116940218
1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine
CID 116937590
(2-methylcyclopropyl)-(2,4,5-trimethylphenyl)methanamine
CID 65422351
(5-tert-butyl-2-methylphenyl)-cyclobutylmethanamine
CID 82289393
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116927037

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 116938640) is 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid is Cc1cc(C(C)(C)C)ccc1C(N)C1CC1C(=O)O.
What is the InChIKey of 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KXYDUPCQEUUXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-9-7-10(16(2,3)4)5-6-11(9)14(17)12-8-13(12)15(18)19/h5-7,12-14H,8,17H2,1-4H3,(H,18,19).
What are the key properties of 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116938640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).