methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate

C14H18BrNO2 — CID 116959138

IUPACmethyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate
SMILESCNC(c1ccccc1Br)C1(C(=O)OC)CCC1
InChIInChI=1S/C14H18BrNO2/c1-16-12(10-6-3-4-7-11(10)15)14(8-5-9-14)13(17)18-2/h3-4,6-7,12,16H,5,8-9H2,1-2H3
InChIKeyFKWRKTOQMRAARY-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.05
Rot. Bonds4

About methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate

methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate (PubChem CID 116959138) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate
PubChem CID116959138
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namemethyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate
SMILESCNC(c1ccccc1Br)C1(C(=O)OC)CCC1
InChIInChI=1S/C14H18BrNO2/c1-16-12(10-6-3-4-7-11(10)15)14(8-5-9-14)13(17)18-2/h3-4,6-7,12,16H,5,8-9H2,1-2H3
InChIKeyFKWRKTOQMRAARY-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[methylamino-(2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116959124
methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate
CID 116959110
1-[1-(aminomethyl)cyclobutyl]-1-(2-bromophenyl)-N-methylmethanamine
CID 116958838
methyl 1-[amino-(2-fluorophenyl)methyl]cyclobutane-1-carboxylate
CID 116944325
methyl 1-[methylamino-(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116959191
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958973
methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116944322
1-[(4-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958932
methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate
CID 116860558
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate
CID 116959414

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate (CID 116959138) is methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate is CNC(c1ccccc1Br)C1(C(=O)OC)CCC1.
What is the InChIKey of methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate?
The InChIKey is FKWRKTOQMRAARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-16-12(10-6-3-4-7-11(10)15)14(8-5-9-14)13(17)18-2/h3-4,6-7,12,16H,5,8-9H2,1-2H3.
What are the key properties of methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate?
methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 116959138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).