methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate

C18H25NO2 — CID 174359757

IUPACmethyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNc3cccc(C)c3)(CC1)CC2
InChIInChI=1S/C18H25NO2/c1-14-4-3-5-15(12-14)19-13-17-6-9-18(10-7-17,11-8-17)16(20)21-2/h3-5,12,19H,6-11,13H2,1-2H3
InChIKeyLGYYEDUHHNMQAF-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.92
Rot. Bonds4

About methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 174359757) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID174359757
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namemethyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNc3cccc(C)c3)(CC1)CC2
InChIInChI=1S/C18H25NO2/c1-14-4-3-5-15(12-14)19-13-17-6-9-18(10-7-17,11-8-17)16(20)21-2/h3-5,12,19H,6-11,13H2,1-2H3
InChIKeyLGYYEDUHHNMQAF-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate 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 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004
4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 154682953
N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline
CID 142430349
1-[(3-methylanilino)methyl]cyclopentan-1-ol
CID 65210676
methyl 1-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
CID 62975666
methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 60994222
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
N-ethyl-3-methylaniline;sulfuric acid
CID 161001051
4-amino-N-(3-methylphenyl)bicyclo[2.2.2]octane-1-carboxamide;ethane
CID 143919440
4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 154683134

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 174359757) is methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNc3cccc(C)c3)(CC1)CC2.
What is the InChIKey of methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is LGYYEDUHHNMQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14-4-3-5-15(12-14)19-13-17-6-9-18(10-7-17,11-8-17)16(20)21-2/h3-5,12,19H,6-11,13H2,1-2H3.
What are the key properties of methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 174359757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).