2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid

C14H21NO2 — CID 82496644

IUPAC2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid
SMILESCc1ccc(C(C)(C)C)cc1CNCC(=O)O
InChIInChI=1S/C14H21NO2/c1-10-5-6-12(14(2,3)4)7-11(10)8-15-9-13(16)17/h5-7,15H,8-9H2,1-4H3,(H,16,17)
InChIKeyMIHRBFDMZLHBSE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.47
Rot. Bonds4

About 2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid

2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid (PubChem CID 82496644) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid
PubChem CID82496644
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid
SMILESCc1ccc(C(C)(C)C)cc1CNCC(=O)O
InChIInChI=1S/C14H21NO2/c1-10-5-6-12(14(2,3)4)7-11(10)8-15-9-13(16)17/h5-7,15H,8-9H2,1-4H3,(H,16,17)
InChIKeyMIHRBFDMZLHBSE-UHFFFAOYSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
2-amino-3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoic acid
CID 115240661
methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate
CID 115232370
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
N-[(5-tert-butyl-2-methylphenyl)methyl]-2-methylpropan-2-amine
CID 82129150
[2-(5-tert-butyl-2-methylphenyl)ethylamino]methanol
CID 115229280
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid
CID 94770916
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
CID 43465736
3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid
CID 116838224
2-[(5-tert-butyl-2-methylphenyl)carbamoylamino]acetic acid
CID 82501431
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid?
The IUPAC name of 2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid (CID 82496644) is 2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid is Cc1ccc(C(C)(C)C)cc1CNCC(=O)O.
What is the InChIKey of 2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid?
The InChIKey is MIHRBFDMZLHBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-5-6-12(14(2,3)4)7-11(10)8-15-9-13(16)17/h5-7,15H,8-9H2,1-4H3,(H,16,17).
What are the key properties of 2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid?
2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid has a molecular weight of 235.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid is sourced from PubChem (CID 82496644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).