N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine

C20H26N4O — CID 3010567

IUPACN-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine
SMILESCN(C)CNc1ccc(-c2cc3cc(NCN(C)C)ccc3o2)cc1
InChIInChI=1S/C20H26N4O/c1-23(2)13-21-17-7-5-15(6-8-17)20-12-16-11-18(22-14-24(3)4)9-10-19(16)25-20/h5-12,21-22H,13-14H2,1-4H3
InChIKeyOMBMWLJOABAXKT-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.96
Rot. Bonds7

About N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine

N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine (PubChem CID 3010567) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine.

Molecular Properties

Compound NameN-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine
PubChem CID3010567
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine
SMILESCN(C)CNc1ccc(-c2cc3cc(NCN(C)C)ccc3o2)cc1
InChIInChI=1S/C20H26N4O/c1-23(2)13-21-17-7-5-15(6-8-17)20-12-16-11-18(22-14-24(3)4)9-10-19(16)25-20/h5-12,21-22H,13-14H2,1-4H3
InChIKeyOMBMWLJOABAXKT-UHFFFAOYSA-N
XLogP3.96
TPSA43.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine?
The IUPAC name of N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine (CID 3010567) is N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine.
What is the SMILES notation for N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine?
The canonical SMILES for N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine is CN(C)CNc1ccc(-c2cc3cc(NCN(C)C)ccc3o2)cc1.
What is the InChIKey of N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine?
The InChIKey is OMBMWLJOABAXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-23(2)13-21-17-7-5-15(6-8-17)20-12-16-11-18(22-14-24(3)4)9-10-19(16)25-20/h5-12,21-22H,13-14H2,1-4H3.
What are the key properties of N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine?
N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine has a molecular weight of 338.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(dimethylamino)methylamino]-1-benzofuran-2-yl]phenyl]-N',N'-dimethylmethanediamine is sourced from PubChem (CID 3010567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).