methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate

C15H21NO2 — CID 115247264

IUPACmethyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CN(C)c2ccccc2C)CCC1
InChIInChI=1S/C15H21NO2/c1-12-7-4-5-8-13(12)16(2)11-15(9-6-10-15)14(17)18-3/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyOKHZKYWXCQVTHM-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.77
Rot. Bonds4

About methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate

methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate (PubChem CID 115247264) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate
PubChem CID115247264
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CN(C)c2ccccc2C)CCC1
InChIInChI=1S/C15H21NO2/c1-12-7-4-5-8-13(12)16(2)11-15(9-6-10-15)14(17)18-3/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyOKHZKYWXCQVTHM-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylate
CID 115247483
1-(aminomethyl)-N-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80587931
methyl 1-[[cyclopentyl(methyl)amino]methyl]cyclobutane-1-carboxylate
CID 115247275
1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246466
methyl 1-[[(2-methoxyphenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247629
1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62097503
methyl 1-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]cyclopropane-1-carboxylate
CID 115247640
methyl 2-acetamido-3-(N,2-dimethylanilino)propanoate
CID 65473235
1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 63495824
N,2-dimethyl-N-[[4-(methylaminomethyl)oxan-4-yl]methyl]aniline
CID 62391682
N-[[3-(ethylaminomethyl)oxan-3-yl]methyl]-N,2-dimethylaniline
CID 63739631
methyl 1-[[2-(2-fluorophenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247697

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate (CID 115247264) is methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate is COC(=O)C1(CN(C)c2ccccc2C)CCC1.
What is the InChIKey of methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate?
The InChIKey is OKHZKYWXCQVTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-7-4-5-8-13(12)16(2)11-15(9-6-10-15)14(17)18-3/h4-5,7-8H,6,9-11H2,1-3H3.
What are the key properties of methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate?
methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 115247264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).