3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid

C12H21NO2 — CID 103244851

IUPAC3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1(C)CCCCC1
InChIInChI=1S/C12H21NO2/c1-10(8-11(14)15)9-13-12(2)6-4-3-5-7-12/h8,13H,3-7,9H2,1-2H3,(H,14,15)
InChIKeyGDKBHNIOYAFUEV-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.33
Rot. Bonds4

About 3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid

3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid (PubChem CID 103244851) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid
PubChem CID103244851
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1(C)CCCCC1
InChIInChI=1S/C12H21NO2/c1-10(8-11(14)15)9-13-12(2)6-4-3-5-7-12/h8,13H,3-7,9H2,1-2H3,(H,14,15)
InChIKeyGDKBHNIOYAFUEV-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
N-cyclohexyl-2-[(1-methylcyclopentyl)amino]acetamide
CID 61367157
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid
CID 107853982
1-methyl-N-(2-methylidenebutyl)cyclohexan-1-amine
CID 66046891
N-[2-(azetidin-3-ylidene)propyl]-1-methylcyclohexan-1-amine
CID 116679830
4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
CID 103261394
N-cyclopropyl-N-methyl-2-[(1-methylcyclopentyl)amino]acetamide
CID 61488914
N-(2,3-dichloroprop-2-enyl)-1-methylcyclobutan-1-amine
CID 104865691
2-[(1-acetylcyclohexyl)amino]acetic acid
CID 22020146
(E)-N-(1-methylcyclohexyl)but-2-enamide
CID 143504839
2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid
CID 115461860

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid (CID 103244851) is 3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid is CC(=CC(=O)O)CNC1(C)CCCCC1.
What is the InChIKey of 3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid?
The InChIKey is GDKBHNIOYAFUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(8-11(14)15)9-13-12(2)6-4-3-5-7-12/h8,13H,3-7,9H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid?
3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid is sourced from PubChem (CID 103244851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).