1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid

C15H21NO3 — CID 115242966

IUPAC1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1c(C)cc(CNCC2(C(=O)O)CC2)cc1C
InChIInChI=1S/C15H21NO3/c1-10-6-12(7-11(2)13(10)19-3)8-16-9-15(4-5-15)14(17)18/h6-7,16H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyMTSHGDWDCSPPPR-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.27
Rot. Bonds6

About 1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242966) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115242966
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1c(C)cc(CNCC2(C(=O)O)CC2)cc1C
InChIInChI=1S/C15H21NO3/c1-10-6-12(7-11(2)13(10)19-3)8-16-9-15(4-5-15)14(17)18/h6-7,16H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyMTSHGDWDCSPPPR-UHFFFAOYSA-N
XLogP2.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242776
1-[[(3-ethyl-4-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242923
1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242913
methyl 1-[[(4-methoxy-3-methylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247551
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248414
5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065
1-[[(2,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242888
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methylurea
CID 115169183
1-cyclopropyl-N-[(4-methoxy-3,5-dimethylphenyl)methyl]methanamine;hydrochloride
CID 115592095
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246521
3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
CID 115241716
4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid
CID 115220775

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid (CID 115242966) is 1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid is COc1c(C)cc(CNCC2(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MTSHGDWDCSPPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-6-12(7-11(2)13(10)19-3)8-16-9-15(4-5-15)14(17)18/h6-7,16H,4-5,8-9H2,1-3H3,(H,17,18).
What are the key properties of 1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).