4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid

C21H33NO3 — CID 122031839

IUPAC4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCOc1ccccc1C(CC(C)C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C21H33NO3/c1-4-13-25-20-8-6-5-7-18(20)19(14-15(2)3)22-17-11-9-16(10-12-17)21(23)24/h5-8,15-17,19,22H,4,9-14H2,1-3H3,(H,23,24)
InChIKeyWGJOBXFUERNGOT-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.80
Rot. Bonds9

About 4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid

4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122031839) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122031839
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCOc1ccccc1C(CC(C)C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C21H33NO3/c1-4-13-25-20-8-6-5-7-18(20)19(14-15(2)3)22-17-11-9-16(10-12-17)21(23)24/h5-8,15-17,19,22H,4,9-14H2,1-3H3,(H,23,24)
InChIKeyWGJOBXFUERNGOT-UHFFFAOYSA-N
XLogP4.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-propoxyphenyl)butan-2-yl]cyclopropanamine
CID 104662486
(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-(2-propoxyphenyl)butyl]oxolane-2-carboxamide
CID 120796178
3-methyl-1-(2-propoxyphenyl)-N-propylbutan-1-amine
CID 104659884
1-[[1-(2-methoxyphenyl)-3-methylbutyl]carbamoyl]piperidine-4-carboxylic acid
CID 122004761
4-amino-N-[3-methyl-1-(2-propoxyphenyl)butyl]pentanamide
CID 120563941
4-[(2-methoxy-1-phenylethyl)amino]cyclohexane-1-carboxylic acid
CID 103466167
N-[3-(2-propoxyphenyl)butyl]cyclopropanamine
CID 113438607
3-methyl-2-(2-propoxyphenyl)butanoic acid
CID 104662401
4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509937
4-[[(2-chlorophenyl)-(2-methoxyphenyl)methyl]amino]cyclohexane-1-carboxylic acid
CID 122031584
N-[3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]piperidine-4-carboxamide
CID 119342940
4-[(3-oxo-1-phenyl-3-propan-2-yloxypropyl)amino]cyclohexane-1-carboxylic acid
CID 122034366

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid (CID 122031839) is 4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid is CCCOc1ccccc1C(CC(C)C)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is WGJOBXFUERNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-4-13-25-20-8-6-5-7-18(20)19(14-15(2)3)22-17-11-9-16(10-12-17)21(23)24/h5-8,15-17,19,22H,4,9-14H2,1-3H3,(H,23,24).
What are the key properties of 4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 347.50 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122031839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).