5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine

C15H16BrN3O — CID 104703615

IUPAC5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
SMILESCNc1cncc(NCc2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C15H16BrN3O/c1-17-13-6-14(9-18-8-13)19-7-11-5-12(16)4-10-2-3-20-15(10)11/h4-6,8-9,17,19H,2-3,7H2,1H3
InChIKeySTFYTDPLSQQWTL-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.43
Rot. Bonds4

About 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine

5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine (PubChem CID 104703615) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
PubChem CID104703615
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
SMILESCNc1cncc(NCc2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C15H16BrN3O/c1-17-13-6-14(9-18-8-13)19-7-11-5-12(16)4-10-2-3-20-15(10)11/h4-6,8-9,17,19H,2-3,7H2,1H3
InChIKeySTFYTDPLSQQWTL-UHFFFAOYSA-N
XLogP3.43
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine 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

2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
CID 104703596
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 104703597
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
CID 104703042
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
CID 104702026
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine
CID 104703154
2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
CID 107276684
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 104702175
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
CID 104726673

Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine?
The IUPAC name of 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine (CID 104703615) is 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine.
What is the SMILES notation for 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine?
The canonical SMILES for 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine is CNc1cncc(NCc2cc(Br)cc3c2OCC3)c1.
What is the InChIKey of 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine?
The InChIKey is STFYTDPLSQQWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-17-13-6-14(9-18-8-13)19-7-11-5-12(16)4-10-2-3-20-15(10)11/h4-6,8-9,17,19H,2-3,7H2,1H3.
What are the key properties of 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine?
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine has a molecular weight of 334.22 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine is sourced from PubChem (CID 104703615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).