2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid

C13H23NO2 — CID 77076199

IUPAC2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid
SMILESCC(=CCN(C)C1CCCC(C)C1)C(=O)O
InChIInChI=1S/C13H23NO2/c1-10-5-4-6-12(9-10)14(3)8-7-11(2)13(15)16/h7,10,12H,4-6,8-9H2,1-3H3,(H,15,16)
InChIKeyRVSYZDOJNYFSGT-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.53
Rot. Bonds4

About 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid

2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid (PubChem CID 77076199) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid
PubChem CID77076199
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid
SMILESCC(=CCN(C)C1CCCC(C)C1)C(=O)O
InChIInChI=1S/C13H23NO2/c1-10-5-4-6-12(9-10)14(3)8-7-11(2)13(15)16/h7,10,12H,4-6,8-9H2,1-3H3,(H,15,16)
InChIKeyRVSYZDOJNYFSGT-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(Diethylamino)cyclohexyl]-2-methylprop-2-enoic acid
CID 54187054
(E)-3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid
CID 70584887
3-[1-(Diethylamino)cyclohexyl]-2-methylprop-2-enoic acid
CID 173579261
4-[Methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
CID 61447973
(E)-4-(2,3-dimethylpiperidin-1-yl)but-2-enoic acid
CID 62341965
(E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid
CID 62342336
(E)-4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid
CID 62342929
(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid
CID 62343320
(E)-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoic acid
CID 62343533
2-[[Methyl-(4-methylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 64114002
2-[[Cyclohexylmethyl(methyl)amino]methyl]prop-2-enoic acid
CID 64115255
2-[[Methyl-(3-methylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 64115257

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid (CID 77076199) is 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid is CC(=CCN(C)C1CCCC(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid?
The InChIKey is RVSYZDOJNYFSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10-5-4-6-12(9-10)14(3)8-7-11(2)13(15)16/h7,10,12H,4-6,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid?
2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid is sourced from PubChem (CID 77076199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).