4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid

C17H25NO3 — CID 122031628

IUPAC4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1OC(C)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H25NO3/c1-12-5-3-4-6-16(12)21-13(2)11-18-15-9-7-14(8-10-15)17(19)20/h3-6,13-15,18H,7-11H2,1-2H3,(H,19,20)
InChIKeyTUJWPUCWCLNSMK-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.00
Rot. Bonds6

About 4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid

4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid (PubChem CID 122031628) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid
PubChem CID122031628
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1OC(C)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H25NO3/c1-12-5-3-4-6-16(12)21-13(2)11-18-15-9-7-14(8-10-15)17(19)20/h3-6,13-15,18H,7-11H2,1-2H3,(H,19,20)
InChIKeyTUJWPUCWCLNSMK-UHFFFAOYSA-N
XLogP3.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[2-(2-methylphenoxy)propyl]propanamide
CID 82109450
4-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]cyclohexane-1-carboxylic acid
CID 122032281
2-(2-methylphenoxy)propylhydrazine
CID 82280822
1-(3-hydroxybutyl)-3-[2-(2-methylphenoxy)propyl]urea
CID 111508541
2-amino-N-[2-(2-methylphenoxy)propyl]-2-phenylacetamide
CID 119335783
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673900
4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509937
N-[2-(2,6-dimethylphenoxy)propyl]cyclohexanamine
CID 54797698
(3R)-3-hydroxy-N-[2-(2-methylphenoxy)propyl]piperidine-1-carboxamide
CID 167822127
3-amino-N-[2-(2-methylphenoxy)propyl]propanamide;hydrochloride
CID 119335768
2-methyl-3-(methylamino)-N-[2-(2-methylphenoxy)propyl]propanamide;hydrochloride
CID 119804994

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid (CID 122031628) is 4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid is Cc1ccccc1OC(C)CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid?
The InChIKey is TUJWPUCWCLNSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-5-3-4-6-16(12)21-13(2)11-18-15-9-7-14(8-10-15)17(19)20/h3-6,13-15,18H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid?
4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122031628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).