3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid

C18H35NO2 — CID 67952897

IUPAC3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid
SMILESCCCCC1CC(C)CC(CCCC)C1NCCC(=O)O
InChIInChI=1S/C18H35NO2/c1-4-6-8-15-12-14(3)13-16(9-7-5-2)18(15)19-11-10-17(20)21/h14-16,18-19H,4-13H2,1-3H3,(H,20,21)
InChIKeyCTHHSEYVRHQOCU-UHFFFAOYSA-N
MW297.48 g/mol
LogP4.46
Rot. Bonds10

About 3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid

3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid (PubChem CID 67952897) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is 3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid
PubChem CID67952897
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid
SMILESCCCCC1CC(C)CC(CCCC)C1NCCC(=O)O
InChIInChI=1S/C18H35NO2/c1-4-6-8-15-12-14(3)13-16(9-7-5-2)18(15)19-11-10-17(20)21/h14-16,18-19H,4-13H2,1-3H3,(H,20,21)
InChIKeyCTHHSEYVRHQOCU-UHFFFAOYSA-N
XLogP4.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid?
The IUPAC name of 3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid (CID 67952897) is 3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid is CCCCC1CC(C)CC(CCCC)C1NCCC(=O)O.
What is the InChIKey of 3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid?
The InChIKey is CTHHSEYVRHQOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2/c1-4-6-8-15-12-14(3)13-16(9-7-5-2)18(15)19-11-10-17(20)21/h14-16,18-19H,4-13H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid?
3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid has a molecular weight of 297.48 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dibutyl-4-methylcyclohexyl)amino]propanoic acid is sourced from PubChem (CID 67952897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).