methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate

C12H22BrNO2 — CID 103240079

IUPACmethyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
SMILESCOC(=O)C(Br)CNCCC1CCCCC1
InChIInChI=1S/C12H22BrNO2/c1-16-12(15)11(13)9-14-8-7-10-5-3-2-4-6-10/h10-11,14H,2-9H2,1H3
InChIKeyOLJLJMCQKHUTNN-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.48
Rot. Bonds6

About methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate

methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate (PubChem CID 103240079) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
PubChem CID103240079
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Namemethyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
SMILESCOC(=O)C(Br)CNCCC1CCCCC1
InChIInChI=1S/C12H22BrNO2/c1-16-12(15)11(13)9-14-8-7-10-5-3-2-4-6-10/h10-11,14H,2-9H2,1H3
InChIKeyOLJLJMCQKHUTNN-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-cyclohexylethylamino)-2-methylpropanamide
CID 60920739
methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate
CID 103491987
methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
CID 103250438
methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate
CID 103242246
methyl 2-bromo-3-(cyclohexanecarbonylamino)propanoate
CID 103492560
methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate
CID 103492357
methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate
CID 103254115
methyl 2-(2-cyclopentylethylamino)acetate
CID 60919844
methyl 3-(3-aminopropylamino)-2-bromopropanoate
CID 103248096
2-cyclononyl-N-(cyclononylmethyl)ethanamine
CID 91347612
methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate
CID 103262920
methyl (2R)-3-(cycloheptylmethylamino)-2-methylpropanoate
CID 129354214

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate (CID 103240079) is methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate is COC(=O)C(Br)CNCCC1CCCCC1.
What is the InChIKey of methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate?
The InChIKey is OLJLJMCQKHUTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-16-12(15)11(13)9-14-8-7-10-5-3-2-4-6-10/h10-11,14H,2-9H2,1H3.
What are the key properties of methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate?
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate has a molecular weight of 292.22 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate is sourced from PubChem (CID 103240079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).