2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid

C12H21NO2 — CID 103234709

IUPAC2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC1CCCC(C)C1C)C(=O)O
InChIInChI=1S/C12H21NO2/c1-8-5-4-6-11(10(8)3)13-7-9(2)12(14)15/h8,10-11,13H,2,4-7H2,1,3H3,(H,14,15)
InChIKeyWECOIYORWYHSQU-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.04
Rot. Bonds4

About 2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid

2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid (PubChem CID 103234709) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid
PubChem CID103234709
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC1CCCC(C)C1C)C(=O)O
InChIInChI=1S/C12H21NO2/c1-8-5-4-6-11(10(8)3)13-7-9(2)12(14)15/h8,10-11,13H,2,4-7H2,1,3H3,(H,14,15)
InChIKeyWECOIYORWYHSQU-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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-[[(2,3-dimethylcyclopentyl)amino]methyl]prop-2-enoic acid
CID 103254779
2-[[(2-ethylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 103246772
N-(cyanomethyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 43199293
2-[(2,3-dimethylcyclohexyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60647542
2-[(2,3-dimethylcyclohexyl)amino]-N-ethyl-N-methylacetamide
CID 43309660
2-[(2,3-dimethylcyclohexyl)amino]-N-(3-methylbutyl)acetamide
CID 60672363
2-[(2,3-dimethylcyclohexyl)amino]-2-oxoacetic acid
CID 43445011
2,3-dimethyl-N-prop-2-enylcyclohexan-1-amine
CID 60688769
N-butan-2-yl-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 43180085
2,3-dimethyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine
CID 103605044
2-[[(3,4-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 103253355
2,3-dimethyl-N-(2-methylprop-2-enyl)cyclopentan-1-amine
CID 64910022

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid (CID 103234709) is 2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid is C=C(CNC1CCCC(C)C1C)C(=O)O.
What is the InChIKey of 2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid?
The InChIKey is WECOIYORWYHSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8-5-4-6-11(10(8)3)13-7-9(2)12(14)15/h8,10-11,13H,2,4-7H2,1,3H3,(H,14,15).
What are the key properties of 2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid?
2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103234709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).