3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine

C14H18N4O — CID 65444972

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCNC(CCc1ccc2c(c1)CCO2)c1ncn[nH]1
InChIInChI=1S/C14H18N4O/c1-15-12(14-16-9-17-18-14)4-2-10-3-5-13-11(8-10)6-7-19-13/h3,5,8-9,12,15H,2,4,6-7H2,1H3,(H,16,17,18)
InChIKeyQIKJSCUDVDIDQV-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.63
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine

3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 65444972) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID65444972
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCNC(CCc1ccc2c(c1)CCO2)c1ncn[nH]1
InChIInChI=1S/C14H18N4O/c1-15-12(14-16-9-17-18-14)4-2-10-3-5-13-11(8-10)6-7-19-13/h3,5,8-9,12,15H,2,4,6-7H2,1H3,(H,16,17,18)
InChIKeyQIKJSCUDVDIDQV-UHFFFAOYSA-N
XLogP1.63
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-fluorophenyl)-N-methylpropan-1-amine
CID 65447213
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(5-fluoro-2-pyridinyl)-N-methylpropan-1-amine
CID 79707540
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-pyrazin-2-ylpropan-1-amine
CID 65446272
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-pyridin-3-ylpropan-1-amine
CID 65445324
1-(5-chlorothiophen-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropan-1-amine
CID 115864488
1-(4-bromothiophen-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropan-1-amine
CID 65445154
1-(2-bromofuran-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropan-1-amine
CID 106857730
1-(3-bromothiophen-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropan-1-amine
CID 115864445
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropan-1-amine
CID 43482553
1-(2,3-dihydro-1-benzofuran-5-yl)-N,4,5-trimethylhexan-3-amine
CID 115864502
1-(2,3-dihydro-1-benzofuran-5-yl)-N,5,5-trimethylhexan-3-amine
CID 65445712
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-N-methylpentan-3-amine
CID 65445330

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 65444972) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine is CNC(CCc1ccc2c(c1)CCO2)c1ncn[nH]1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is QIKJSCUDVDIDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-15-12(14-16-9-17-18-14)4-2-10-3-5-13-11(8-10)6-7-19-13/h3,5,8-9,12,15H,2,4,6-7H2,1H3,(H,16,17,18).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 258.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 65444972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).