N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine

C15H13BrN2O3 — CID 103350826

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
SMILESO=[N+]([O-])c1cc(Br)cc(CNC2COc3ccccc32)c1
InChIInChI=1S/C15H13BrN2O3/c16-11-5-10(6-12(7-11)18(19)20)8-17-14-9-21-15-4-2-1-3-13(14)15/h1-7,14,17H,8-9H2
InChIKeyDLJUKFFEKJTWHR-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.58
Rot. Bonds4

About N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine

N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 103350826) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
PubChem CID103350826
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
SMILESO=[N+]([O-])c1cc(Br)cc(CNC2COc3ccccc32)c1
InChIInChI=1S/C15H13BrN2O3/c16-11-5-10(6-12(7-11)18(19)20)8-17-14-9-21-15-4-2-1-3-13(14)15/h1-7,14,17H,8-9H2
InChIKeyDLJUKFFEKJTWHR-UHFFFAOYSA-N
XLogP3.58
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.58
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'}

Analyze N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378673
N-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378996
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-amine
CID 63378858
N-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378811
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103350893
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543
3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide
CID 86902082
3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile
CID 63378992
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
N-[4-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]phenyl]acetamide
CID 63378630

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine (CID 103350826) is N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine is O=[N+]([O-])c1cc(Br)cc(CNC2COc3ccccc32)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is DLJUKFFEKJTWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-11-5-10(6-12(7-11)18(19)20)8-17-14-9-21-15-4-2-1-3-13(14)15/h1-7,14,17H,8-9H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 349.18 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 103350826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).