1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

C14H18N4O — CID 64508375

IUPAC1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCC1(C)Cc2cccc(CNCc3ncn[nH]3)c2O1
InChIInChI=1S/C14H18N4O/c1-14(2)6-10-4-3-5-11(13(10)19-14)7-15-8-12-16-9-17-18-12/h3-5,9,15H,6-8H2,1-2H3,(H,16,17,18)
InChIKeyOFAOPEGWNOOBCT-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.81
Rot. Bonds4

About 1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 64508375) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID64508375
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCC1(C)Cc2cccc(CNCc3ncn[nH]3)c2O1
InChIInChI=1S/C14H18N4O/c1-14(2)6-10-4-3-5-11(13(10)19-14)7-15-8-12-16-9-17-18-12/h3-5,9,15H,6-8H2,1-2H3,(H,16,17,18)
InChIKeyOFAOPEGWNOOBCT-UHFFFAOYSA-N
XLogP1.81
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 64508375) is 1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is CC1(C)Cc2cccc(CNCc3ncn[nH]3)c2O1.
What is the InChIKey of 1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is OFAOPEGWNOOBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-14(2)6-10-4-3-5-11(13(10)19-14)7-15-8-12-16-9-17-18-12/h3-5,9,15H,6-8H2,1-2H3,(H,16,17,18).
What are the key properties of 1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 258.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is sourced from PubChem (CID 64508375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).