N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide

C13H13BrN2O2 — CID 103109774

IUPACN-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide
SMILESCc1c(N)cccc1CNC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H13BrN2O2/c1-8-9(3-2-4-10(8)15)7-16-13(17)11-5-6-12(14)18-11/h2-6H,7,15H2,1H3,(H,16,17)
InChIKeyHGJVABICQVORNL-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.86
Rot. Bonds3

About N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide

N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide (PubChem CID 103109774) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide
PubChem CID103109774
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC NameN-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide
SMILESCc1c(N)cccc1CNC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H13BrN2O2/c1-8-9(3-2-4-10(8)15)7-16-13(17)11-5-6-12(14)18-11/h2-6H,7,15H2,1H3,(H,16,17)
InChIKeyHGJVABICQVORNL-UHFFFAOYSA-N
XLogP2.86
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(2-methylphenyl)methyl]furan-2-carboxamide
CID 27839121
N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide
CID 103110132
ethyl 5-[[(5-bromofuran-2-carbonyl)amino]methyl]furan-2-carboxylate
CID 71976281
5-bromo-N-[(2-methoxy-4,5-dimethylphenyl)methyl]furan-2-carboxamide
CID 110793657
5-bromo-N-[[2-(phenylmethoxymethyl)phenyl]methyl]furan-2-carboxamide
CID 46465244
N-[(3-amino-2-methylphenyl)methyl]-5-ethylthiophene-2-carboxamide
CID 103110160
5-bromo-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide
CID 2539105
N-[(3-amino-2-methylphenyl)methyl]-2,3-dichlorobenzamide
CID 103110309
5-bromo-N-[(2-methoxy-5-methylphenyl)methyl]furan-2-carboxamide
CID 32858696
N-[(2,3-dimethylphenyl)methyl]-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide
CID 21047104
5-bromo-N-(3-methyl-2-oxobutyl)furan-2-carboxamide
CID 64997202
1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea
CID 103110640

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide (CID 103109774) is N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide is Cc1c(N)cccc1CNC(=O)c1ccc(Br)o1.
What is the InChIKey of N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide?
The InChIKey is HGJVABICQVORNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-9(3-2-4-10(8)15)7-16-13(17)11-5-6-12(14)18-11/h2-6H,7,15H2,1H3,(H,16,17).
What are the key properties of N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide?
N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide has a molecular weight of 309.16 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 103109774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).