3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid

C16H23NO3 — CID 65066771

IUPAC3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C(C)NC2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C16H23NO3/c1-11(12-5-4-8-15(10-12)20-2)17-14-7-3-6-13(9-14)16(18)19/h4-5,8,10-11,13-14,17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeySNIVMBNEZFESTD-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.99
Rot. Bonds5

About 3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid

3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 65066771) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID65066771
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C(C)NC2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C16H23NO3/c1-11(12-5-4-8-15(10-12)20-2)17-14-7-3-6-13(9-14)16(18)19/h4-5,8,10-11,13-14,17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeySNIVMBNEZFESTD-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066346
3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066622
2-[1-(3-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978075
4-[1-(3-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122030841
cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 24722452
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2,6-dimethylcyclohexan-1-amine
CID 81376200
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyloxan-4-amine
CID 81376823
N-[1-(3-methoxyphenyl)ethyl]oxan-3-amine
CID 55188770
cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716099
N-[1-(3-methoxyphenyl)ethyl]-1,2-dimethylpiperidin-4-amine
CID 79690675
trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716098
3-[1-(4-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066345

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid (CID 65066771) is 3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid is COc1cccc(C(C)NC2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is SNIVMBNEZFESTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(12-5-4-8-15(10-12)20-2)17-14-7-3-6-13(9-14)16(18)19/h4-5,8,10-11,13-14,17H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid?
3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65066771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).