1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid

C15H21NO3 — CID 116943159

IUPAC1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1c(C)c(C)cc(C)c1C(N)C1(C(=O)O)CC1
InChIInChI=1S/C15H21NO3/c1-8-7-9(2)11(12(19-4)10(8)3)13(16)15(5-6-15)14(17)18/h7,13H,5-6,16H2,1-4H3,(H,17,18)
InChIKeyNCRFKRQVVBWYMU-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.49
Rot. Bonds4

About 1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid

1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116943159) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116943159
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1c(C)c(C)cc(C)c1C(N)C1(C(=O)O)CC1
InChIInChI=1S/C15H21NO3/c1-8-7-9(2)11(12(19-4)10(8)3)13(16)15(5-6-15)14(17)18/h7,13H,5-6,16H2,1-4H3,(H,17,18)
InChIKeyNCRFKRQVVBWYMU-UHFFFAOYSA-N
XLogP2.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-diamino-3-(2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116942305
3-amino-3-(2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethylpropanoic acid
CID 116937994
[1-(aminomethyl)cyclobutyl]-(2-methoxy-3,4,6-trimethylphenyl)methanamine
CID 116943909
1-(2-methoxy-3,4,6-trimethylphenyl)ethanamine
CID 116947379
2-amino-3-(2-methoxy-3,4,6-trimethylphenyl)-3-(methylamino)propanoic acid
CID 116957436
methyl 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)acetate
CID 116857056
2-(2-methoxy-3,4,6-trimethylphenyl)propanehydrazide
CID 116843951
3-methoxy-2-(2-methoxy-3,4,6-trimethylphenyl)propan-1-amine
CID 116835676
2-amino-2-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)acetic acid
CID 77128761
(1-aminocyclopropyl)-(2-methoxy-3,4,6-trimethylphenyl)methanone
CID 116924371
1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943053
3-(2-methoxy-3,4,6-trimethylphenyl)-3-(methylamino)propanoic acid
CID 116953051

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 116943159) is 1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid is COc1c(C)c(C)cc(C)c1C(N)C1(C(=O)O)CC1.
What is the InChIKey of 1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is NCRFKRQVVBWYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-8-7-9(2)11(12(19-4)10(8)3)13(16)15(5-6-15)14(17)18/h7,13H,5-6,16H2,1-4H3,(H,17,18).
What are the key properties of 1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116943159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).