methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate

C14H14BrNO3 — CID 43714420

IUPACmethyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2ccc(Br)o2)c1C
InChIInChI=1S/C14H14BrNO3/c1-9-11(14(17)18-2)4-3-5-12(9)16-8-10-6-7-13(15)19-10/h3-7,16H,8H2,1-2H3
InChIKeyHMMWLRZTJVGVOD-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.75
Rot. Bonds4

About methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate

methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate (PubChem CID 43714420) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
PubChem CID43714420
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Namemethyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2ccc(Br)o2)c1C
InChIInChI=1S/C14H14BrNO3/c1-9-11(14(17)18-2)4-3-5-12(9)16-8-10-6-7-13(15)19-10/h3-7,16H,8H2,1-2H3
InChIKeyHMMWLRZTJVGVOD-UHFFFAOYSA-N
XLogP3.75
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
CID 43735182
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
3-[(5-ethylfuran-2-yl)methylamino]-N,2-dimethylbenzamide
CID 62345277
methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
CID 66411733
methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
CID 43715401
methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075251
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate (CID 43714420) is methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate is COC(=O)c1cccc(NCc2ccc(Br)o2)c1C.
What is the InChIKey of methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate?
The InChIKey is HMMWLRZTJVGVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-9-11(14(17)18-2)4-3-5-12(9)16-8-10-6-7-13(15)19-10/h3-7,16H,8H2,1-2H3.
What are the key properties of methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate?
methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate has a molecular weight of 324.17 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 43714420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).