2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid

C14H27NO2 — CID 102554185

IUPAC2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCC1CCCC(C)(C)C1)C(=O)O
InChIInChI=1S/C14H27NO2/c1-10(2)12(13(16)17)15-9-11-6-5-7-14(3,4)8-11/h10-12,15H,5-9H2,1-4H3,(H,16,17)
InChIKeyRVGLVGIPCAZXPC-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.90
Rot. Bonds5

About 2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid

2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid (PubChem CID 102554185) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid
PubChem CID102554185
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCC1CCCC(C)(C)C1)C(=O)O
InChIInChI=1S/C14H27NO2/c1-10(2)12(13(16)17)15-9-11-6-5-7-14(3,4)8-11/h10-12,15H,5-9H2,1-4H3,(H,16,17)
InChIKeyRVGLVGIPCAZXPC-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid (CID 102554185) is 2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid is CC(C)C(NCC1CCCC(C)(C)C1)C(=O)O.
What is the InChIKey of 2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid?
The InChIKey is RVGLVGIPCAZXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-10(2)12(13(16)17)15-9-11-6-5-7-14(3,4)8-11/h10-12,15H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid?
2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid has a molecular weight of 241.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylcyclohexyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 102554185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).