1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid

C16H23NO2 — CID 115243120

IUPAC1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c(CCN(C)CC2(C(=O)O)CC2)c1
InChIInChI=1S/C16H23NO2/c1-12-4-5-13(2)14(10-12)6-9-17(3)11-16(7-8-16)15(18)19/h4-5,10H,6-9,11H2,1-3H3,(H,18,19)
InChIKeyUOCIWIPCRHSJRP-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.64
Rot. Bonds6

About 1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid

1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115243120) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115243120
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c(CCN(C)CC2(C(=O)O)CC2)c1
InChIInChI=1S/C16H23NO2/c1-12-4-5-13(2)14(10-12)6-9-17(3)11-16(7-8-16)15(18)19/h4-5,10H,6-9,11H2,1-3H3,(H,18,19)
InChIKeyUOCIWIPCRHSJRP-UHFFFAOYSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115243117
[3-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]oxetan-3-yl]methanol
CID 115249120
1-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115190000
1-[[(2,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242888
4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220114
[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
CID 115228360
N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 115262334
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 115241861
2-[2-(2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128131
1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243065
3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid
CID 115248543
3-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylcyclobutane-1-carboxamide
CID 115161715

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid (CID 115243120) is 1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid is Cc1ccc(C)c(CCN(C)CC2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is UOCIWIPCRHSJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-4-5-13(2)14(10-12)6-9-17(3)11-16(7-8-16)15(18)19/h4-5,10H,6-9,11H2,1-3H3,(H,18,19).
What are the key properties of 1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115243120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).