methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate

C12H22BrNO2 — CID 103250438

IUPACmethyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCC1CCC(C)CC1
InChIInChI=1S/C12H22BrNO2/c1-9-3-5-10(6-4-9)7-14-8-11(13)12(15)16-2/h9-11,14H,3-8H2,1-2H3
InChIKeyQQAUYVJMVPZUNX-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate

methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate (PubChem CID 103250438) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
PubChem CID103250438
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Namemethyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCC1CCC(C)CC1
InChIInChI=1S/C12H22BrNO2/c1-9-3-5-10(6-4-9)7-14-8-11(13)12(15)16-2/h9-11,14H,3-8H2,1-2H3
InChIKeyQQAUYVJMVPZUNX-UHFFFAOYSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]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

methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate
CID 103242537
methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate
CID 103242246
methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate
CID 103254115
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
methyl 2-bromo-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]propanoate
CID 103239136
N-(cyclopropylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 63001385
methyl 2-bromo-3-[(4-methylmorpholin-2-yl)methylamino]propanoate
CID 103255442
methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate
CID 103249888
methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate
CID 81100770
3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid
CID 103250453
methyl 2-(4-methylcyclohexyl)propanoate
CID 22035514

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate (CID 103250438) is methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate is COC(=O)C(Br)CNCC1CCC(C)CC1.
What is the InChIKey of methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate?
The InChIKey is QQAUYVJMVPZUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-9-3-5-10(6-4-9)7-14-8-11(13)12(15)16-2/h9-11,14H,3-8H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate?
methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate has a molecular weight of 292.22 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate is sourced from PubChem (CID 103250438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).