methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate

C14H18BrNO2 — CID 115247224

IUPACmethyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CNc2cc(Br)ccc2C)CCC1
InChIInChI=1S/C14H18BrNO2/c1-10-4-5-11(15)8-12(10)16-9-14(6-3-7-14)13(17)18-2/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyRQZCIJOYUKSTPA-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.51
Rot. Bonds4

About methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate

methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate (PubChem CID 115247224) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate
PubChem CID115247224
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namemethyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CNc2cc(Br)ccc2C)CCC1
InChIInChI=1S/C14H18BrNO2/c1-10-4-5-11(15)8-12(10)16-9-14(6-3-7-14)13(17)18-2/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyRQZCIJOYUKSTPA-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(2,4,5-trimethylanilino)methyl]cyclopropane-1-carboxylate
CID 115247433
5-bromo-2-methyl-N-[[1-(methylaminomethyl)cyclobutyl]methyl]aniline
CID 115246072
N-[(1-aminocyclopropyl)methyl]-5-bromo-2-methylaniline
CID 115256437
methyl 2-(5-bromo-2-methylanilino)acetate
CID 43806066
methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate
CID 115247460
methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate
CID 116929677
4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499151
methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate
CID 115247650
methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate
CID 115247227
methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024
1-amino-N-(5-bromo-2-methylphenyl)cyclobutane-1-carboxamide
CID 81179728
1-(5-bromo-2-methylphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103612

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate (CID 115247224) is methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate is COC(=O)C1(CNc2cc(Br)ccc2C)CCC1.
What is the InChIKey of methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate?
The InChIKey is RQZCIJOYUKSTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-4-5-11(15)8-12(10)16-9-14(6-3-7-14)13(17)18-2/h4-5,8,16H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate?
methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 115247224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).