2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid

C17H31NO2 — CID 78924057

IUPAC2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N(CCC(C)C)C2CC2)C1
InChIInChI=1S/C17H31NO2/c1-4-13-5-8-15(17(19)20)16(11-13)18(14-6-7-14)10-9-12(2)3/h12-16H,4-11H2,1-3H3,(H,19,20)
InChIKeyVTAIVINRIRWFKS-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.78
Rot. Bonds7

About 2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid

2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 78924057) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID78924057
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N(CCC(C)C)C2CC2)C1
InChIInChI=1S/C17H31NO2/c1-4-13-5-8-15(17(19)20)16(11-13)18(14-6-7-14)10-9-12(2)3/h12-16H,4-11H2,1-3H3,(H,19,20)
InChIKeyVTAIVINRIRWFKS-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid (CID 78924057) is 2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(N(CCC(C)C)C2CC2)C1.
What is the InChIKey of 2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is VTAIVINRIRWFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-4-13-5-8-15(17(19)20)16(11-13)18(14-6-7-14)10-9-12(2)3/h12-16H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 281.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 78924057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).