2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid

C12H21NO2 — CID 103250451

IUPAC2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCC1CCC(C)CC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-9-3-5-11(6-4-9)8-13-7-10(2)12(14)15/h9,11,13H,2-8H2,1H3,(H,14,15)
InChIKeyVSUVLDQKCYBNCD-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.04
Rot. Bonds5

About 2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid

2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid (PubChem CID 103250451) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid
PubChem CID103250451
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCC1CCC(C)CC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-9-3-5-11(6-4-9)8-13-7-10(2)12(14)15/h9,11,13H,2-8H2,1H3,(H,14,15)
InChIKeyVSUVLDQKCYBNCD-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.04
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

2-[(Pentylamino)methyl]prop-2-enoic acid
CID 87503709
2-[(Heptylamino)methyl]prop-2-enoic acid
CID 87503931
2-[(Hexylamino)methyl]prop-2-enoic acid
CID 87504774
2-[(Octylamino)methyl]prop-2-enoic acid
CID 87504841
2-[[Methyl-(4-methylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 64114002
2-[[3-(Methylaminomethyl)piperidin-1-yl]methyl]prop-2-enoic acid
CID 64114623
2-[[Cyclohexylmethyl(methyl)amino]methyl]prop-2-enoic acid
CID 64115255
2-[[Methyl-(3-methylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 64115257
2-[[Methyl-(2-methylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 64116098
2-[(Cyclohexylamino)methyl]prop-2-enoic acid
CID 103230838
2-[(3-Methylbutylamino)methyl]prop-2-enoic acid
CID 103233297
(Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid
CID 103233988

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid (CID 103250451) is 2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid is C=C(CNCC1CCC(C)CC1)C(=O)O.
What is the InChIKey of 2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid?
The InChIKey is VSUVLDQKCYBNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9-3-5-11(6-4-9)8-13-7-10(2)12(14)15/h9,11,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid?
2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylcyclohexyl)methylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103250451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).