2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid

C14H27NO3 — CID 79354977

IUPAC2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid
SMILESCN(CCC(C)(C)O)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H27NO3/c1-13(2,18)9-10-15(3)14(11-12(16)17)7-5-4-6-8-14/h18H,4-11H2,1-3H3,(H,16,17)
InChIKeyNAUKQBJBYCSOQR-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.26
Rot. Bonds6

About 2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid

2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid (PubChem CID 79354977) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid
PubChem CID79354977
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid
SMILESCN(CCC(C)(C)O)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H27NO3/c1-13(2,18)9-10-15(3)14(11-12(16)17)7-5-4-6-8-14/h18H,4-11H2,1-3H3,(H,16,17)
InChIKeyNAUKQBJBYCSOQR-UHFFFAOYSA-N
XLogP2.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-cyano-3-methylbutyl)-methylamino]cyclohexyl]acetic acid
CID 65250824
2-[1-[2-ethoxyethyl(methyl)amino]cyclohexyl]acetic acid
CID 65243143
2-[1-(dimethylamino)cycloheptyl]acetic acid
CID 64526393
2-[1-[tert-butylcarbamoyl(methyl)amino]cyclohexyl]acetic acid
CID 65242776
2-[1-[[3-(ethylamino)-3-oxopropyl]-methylamino]cyclohexyl]acetic acid
CID 65243197
2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid
CID 82888447
2-[1-[methyl(2-phenoxyethyl)amino]cyclohexyl]acetic acid
CID 65243426
2-[1-[acetyl(methyl)amino]cyclohexyl]acetic acid
CID 65238588
2-[1-[methyl(propanoyl)amino]cyclohexyl]acetic acid
CID 65242914
2-[1-[formyl(methyl)amino]cyclohexyl]acetic acid
CID 65242680
2-[1-[methyl-[(2-methylphenyl)methyl]amino]cyclohexyl]acetic acid
CID 65242856
2-[1-[furan-3-ylmethyl(methyl)amino]cyclohexyl]acetic acid
CID 65240642

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid (CID 79354977) is 2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid is CN(CCC(C)(C)O)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid?
The InChIKey is NAUKQBJBYCSOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-13(2,18)9-10-15(3)14(11-12(16)17)7-5-4-6-8-14/h18H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid?
2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid has a molecular weight of 257.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 79354977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).