4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid

C14H27NO2 — CID 116908461

IUPAC4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid
SMILESCC(C)CC(C1CCC(C(=O)O)CC1)N(C)C
InChIInChI=1S/C14H27NO2/c1-10(2)9-13(15(3)4)11-5-7-12(8-6-11)14(16)17/h10-13H,5-9H2,1-4H3,(H,16,17)
InChIKeyYHEQUVUAVYMWJD-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.85
Rot. Bonds5

About 4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid

4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid (PubChem CID 116908461) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid
PubChem CID116908461
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid
SMILESCC(C)CC(C1CCC(C(=O)O)CC1)N(C)C
InChIInChI=1S/C14H27NO2/c1-10(2)9-13(15(3)4)11-5-7-12(8-6-11)14(16)17/h10-13H,5-9H2,1-4H3,(H,16,17)
InChIKeyYHEQUVUAVYMWJD-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one
CID 116911229
4-cyclopentyl-4-(dimethylamino)-2-methylbutanoic acid
CID 116908291
4-[1-cyclopropylethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782964
3-[methyl(4-methylpentan-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550328
4-(4-methylpentan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674506
4-[methyl(4-methylpentanoyl)amino]cyclohexane-1-carboxylic acid
CID 115277291
4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79525645
4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 21470529
4-[methyl(propanoyl)amino]cyclohexane-1-carboxylic acid
CID 115270020
4-[cyclopropyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 83831391
4-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 78951224
cyclopropanecarboxylic acid;hydroiodide
CID 67700319

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid (CID 116908461) is 4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid is CC(C)CC(C1CCC(C(=O)O)CC1)N(C)C.
What is the InChIKey of 4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid?
The InChIKey is YHEQUVUAVYMWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-10(2)9-13(15(3)4)11-5-7-12(8-6-11)14(16)17/h10-13H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid?
4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid has a molecular weight of 241.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-3-methylbutyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116908461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).