N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine

C17H22N4O — CID 86789856

IUPACN-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine
SMILESCC(NCc1nnc(C2CC2)n1C)C1COc2ccccc21
InChIInChI=1S/C17H22N4O/c1-11(14-10-22-15-6-4-3-5-13(14)15)18-9-16-19-20-17(21(16)2)12-7-8-12/h3-6,11-12,14,18H,7-10H2,1-2H3
InChIKeyDZKLDYQDTGQFAO-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.35
Rot. Bonds5

About N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine

N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine (PubChem CID 86789856) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine
PubChem CID86789856
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine
SMILESCC(NCc1nnc(C2CC2)n1C)C1COc2ccccc21
InChIInChI=1S/C17H22N4O/c1-11(14-10-22-15-6-4-3-5-13(14)15)18-9-16-19-20-17(21(16)2)12-7-8-12/h3-6,11-12,14,18H,7-10H2,1-2H3
InChIKeyDZKLDYQDTGQFAO-UHFFFAOYSA-N
XLogP2.35
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine?
The IUPAC name of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine (CID 86789856) is N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine.
What is the SMILES notation for N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine?
The canonical SMILES for N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine is CC(NCc1nnc(C2CC2)n1C)C1COc2ccccc21.
What is the InChIKey of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine?
The InChIKey is DZKLDYQDTGQFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11(14-10-22-15-6-4-3-5-13(14)15)18-9-16-19-20-17(21(16)2)12-7-8-12/h3-6,11-12,14,18H,7-10H2,1-2H3.
What are the key properties of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine?
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine has a molecular weight of 298.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)ethanamine is sourced from PubChem (CID 86789856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).