N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine

C13H13BrN2O3 — CID 103820239

IUPACN-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
SMILESCc1c(CNCc2ccc(Br)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN2O3/c1-9-10(3-2-4-12(9)16(17)18)7-15-8-11-5-6-13(14)19-11/h2-6,15H,7-8H2,1H3
InChIKeyWZDRIXVFGWABRF-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.55
Rot. Bonds5

About N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine

N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine (PubChem CID 103820239) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
PubChem CID103820239
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
SMILESCc1c(CNCc2ccc(Br)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN2O3/c1-9-10(3-2-4-12(9)16(17)18)7-15-8-11-5-6-13(14)19-11/h2-6,15H,7-8H2,1H3
InChIKeyWZDRIXVFGWABRF-UHFFFAOYSA-N
XLogP3.55
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 103528033
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114587
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114744
1-(3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 43509052
3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol
CID 103114699
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114678
N-[(5-bromofuran-2-yl)methyl]-1-naphthalen-1-ylmethanamine
CID 62369252
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine (CID 103820239) is N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine is Cc1c(CNCc2ccc(Br)o2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The InChIKey is WZDRIXVFGWABRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-9-10(3-2-4-12(9)16(17)18)7-15-8-11-5-6-13(14)19-11/h2-6,15H,7-8H2,1H3.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine has a molecular weight of 325.16 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine is sourced from PubChem (CID 103820239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).