2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine

C14H18N4O — CID 106282446

IUPAC2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine
SMILESCC(NC1c2ccccc2OC1(C)C)c1ncn[nH]1
InChIInChI=1S/C14H18N4O/c1-9(13-15-8-16-18-13)17-12-10-6-4-5-7-11(10)19-14(12,2)3/h4-9,12,17H,1-3H3,(H,15,16,18)
InChIKeyQYHSWTLLUHUYBQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.37
Rot. Bonds3

About 2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine

2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine (PubChem CID 106282446) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine
PubChem CID106282446
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine
SMILESCC(NC1c2ccccc2OC1(C)C)c1ncn[nH]1
InChIInChI=1S/C14H18N4O/c1-9(13-15-8-16-18-13)17-12-10-6-4-5-7-11(10)19-14(12,2)3/h4-9,12,17H,1-3H3,(H,15,16,18)
InChIKeyQYHSWTLLUHUYBQ-UHFFFAOYSA-N
XLogP2.37
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydrochromen-4-amine
CID 106281899
2,2-dimethyl-N-(1-pyridin-4-ylethyl)-3H-1-benzofuran-3-amine
CID 106700774
2,2-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3H-1-benzofuran-3-amine
CID 106701188
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]propan-1-ol
CID 106700871
N-[1-(2-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700991
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701249
2,2-dimethyl-N-(4-methylhexan-2-yl)-3H-1-benzofuran-3-amine
CID 106701222
N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701301
N-[1-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700810
(2R)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-2-phenylethanol
CID 107862702
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid
CID 106701074
N-(4-fluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700737

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine?
The IUPAC name of 2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine (CID 106282446) is 2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine.
What is the SMILES notation for 2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine?
The canonical SMILES for 2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine is CC(NC1c2ccccc2OC1(C)C)c1ncn[nH]1.
What is the InChIKey of 2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine?
The InChIKey is QYHSWTLLUHUYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-9(13-15-8-16-18-13)17-12-10-6-4-5-7-11(10)19-14(12,2)3/h4-9,12,17H,1-3H3,(H,15,16,18).
What are the key properties of 2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine?
2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine has a molecular weight of 258.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine is sourced from PubChem (CID 106282446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).