4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid

C13H25NO2 — CID 115220036

IUPAC4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN(C)CC1CCCCC1
InChIInChI=1S/C13H25NO2/c1-11(8-13(15)16)9-14(2)10-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyJSYLXNRIJXMMRD-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds6

About 4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid

4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid (PubChem CID 115220036) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid
PubChem CID115220036
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN(C)CC1CCCCC1
InChIInChI=1S/C13H25NO2/c1-11(8-13(15)16)9-14(2)10-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyJSYLXNRIJXMMRD-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[cyclohexylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid
CID 62965595
1-[cyclohexylmethyl(methyl)amino]-3-methylbutan-2-one
CID 79395083
3-[cyclobutylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62861866
6-cyclohexyl-3-methylhexanoic acid
CID 165358619
N-(cyclohexylmethyl)-N'-ethyl-N,2-dimethylpropane-1,3-diamine
CID 62413248
3-bromo-N-(cyclobutylmethyl)-N,2-dimethylpropan-1-amine
CID 64994702
3-[cyclopentylmethyl(ethyl)amino]butanoic acid
CID 62825666
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069071
1-[cyclohexylmethyl(methyl)amino]butan-2-ol
CID 61446730
2-[cyclohexylmethyl(methyl)amino]-1-cyclopropylethanol
CID 63906781
3-[cyclohexylmethyl(methyl)amino]propane-1,2-diol
CID 82851087
5-[cyclobutylmethyl(ethyl)amino]-3-methyl-5-oxopentanoic acid
CID 107397516

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid (CID 115220036) is 4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid is CC(CC(=O)O)CN(C)CC1CCCCC1.
What is the InChIKey of 4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid?
The InChIKey is JSYLXNRIJXMMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(8-13(15)16)9-14(2)10-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid?
4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 115220036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).