N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine

C15H16BrN3O — CID 106580567

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine
SMILESC=CCn1ccnc1NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H16BrN3O/c1-2-5-19-6-4-17-15(19)18-10-12-9-13(16)8-11-3-7-20-14(11)12/h2,4,6,8-9H,1,3,5,7,10H2,(H,17,18)
InChIKeyQILSCCBOIVMWDW-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.38
Rot. Bonds5

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine (PubChem CID 106580567) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine
PubChem CID106580567
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine
SMILESC=CCn1ccnc1NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H16BrN3O/c1-2-5-19-6-4-17-15(19)18-10-12-9-13(16)8-11-3-7-20-14(11)12/h2,4,6,8-9H,1,3,5,7,10H2,(H,17,18)
InChIKeyQILSCCBOIVMWDW-UHFFFAOYSA-N
XLogP3.38
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-propan-2-ylimidazol-2-amine
CID 106580568
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole
CID 113403434
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
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
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pent-4-en-2-ylhydrazine
CID 105269841
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
CID 104703596
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one
CID 136976924
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol
CID 104702354

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine (CID 106580567) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine is C=CCn1ccnc1NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine?
The InChIKey is QILSCCBOIVMWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-2-5-19-6-4-17-15(19)18-10-12-9-13(16)8-11-3-7-20-14(11)12/h2,4,6,8-9H,1,3,5,7,10H2,(H,17,18).
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine has a molecular weight of 334.22 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine is sourced from PubChem (CID 106580567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).