1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid

C13H17NO3 — CID 84797407

IUPAC1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid
SMILESCN(CCC1(C(=O)O)CC1)c1cccc(O)c1
InChIInChI=1S/C13H17NO3/c1-14(10-3-2-4-11(15)9-10)8-7-13(5-6-13)12(16)17/h2-4,9,15H,5-8H2,1H3,(H,16,17)
InChIKeyBZJFPGJDIWGQNL-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.08
Rot. Bonds5

About 1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid

1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 84797407) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid
PubChem CID84797407
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid
SMILESCN(CCC1(C(=O)O)CC1)c1cccc(O)c1
InChIInChI=1S/C13H17NO3/c1-14(10-3-2-4-11(15)9-10)8-7-13(5-6-13)12(16)17/h2-4,9,15H,5-8H2,1H3,(H,16,17)
InChIKeyBZJFPGJDIWGQNL-UHFFFAOYSA-N
XLogP2.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Edrophonium Chloride
CID 8307
Edrophonium
CID 3202
3-(Diethylamino)phenol
CID 7062
Benzenaminium, N-ethyl-3-hydroxy-N,N-dimethyl-, bromide (1:1)
CID 9336
N,N-Dibutyl-3-aminophenol
CID 601234
Butyranilide, 2,2-dimethyl-m-hydroxy-
CID 41577
alpha-Methyl-2-hydroxy-4-diethylaminocinnamic acid
CID 5288082
Ammonium, ethyl(m-hydroxyphenyl)dimethyl-, hydroxide
CID 10125
3-(Diethylamino)phenol hydrochloride
CID 175876
(3-Hydroxyphenyl)-dimethyl-prop-2-enylazanium bromide
CID 12927714
Benzenaminium, N,N,N-triethyl-3-hydroxy-, iodide (1:1)
CID 66140
3-(Diethyl(methyl)azaniumyl)phenolate--hydrogen chloride (1/1)
CID 14325

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid (CID 84797407) is 1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid is CN(CCC1(C(=O)O)CC1)c1cccc(O)c1.
What is the InChIKey of 1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is BZJFPGJDIWGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14(10-3-2-4-11(15)9-10)8-7-13(5-6-13)12(16)17/h2-4,9,15H,5-8H2,1H3,(H,16,17).
What are the key properties of 1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid?
1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxy-N-methylanilino)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 84797407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).