6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine

C17H24N4O2 — CID 154784126

IUPAC6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine
SMILESCC1(C)Cc2occc2C(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)C1
InChIInChI=1S/C17H24N4O2/c1-17(2)7-13(12-5-6-22-15(12)8-17)18-9-11-3-4-14(23-11)16-19-10-20-21-16/h5-6,10-11,13-14,18H,3-4,7-9H2,1-2H3,(H,19,20,21)/t11-,13?,14+/m1/s1
InChIKeyOURBBUWIGNNCKE-VFXSIBAZSA-N
MW316.40 g/mol
LogP2.92
Rot. Bonds4

About 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine

6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine (PubChem CID 154784126) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine.

Molecular Properties

Compound Name6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine
PubChem CID154784126
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine
SMILESCC1(C)Cc2occc2C(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)C1
InChIInChI=1S/C17H24N4O2/c1-17(2)7-13(12-5-6-22-15(12)8-17)18-9-11-3-4-14(23-11)16-19-10-20-21-16/h5-6,10-11,13-14,18H,3-4,7-9H2,1-2H3,(H,19,20,21)/t11-,13?,14+/m1/s1
InChIKeyOURBBUWIGNNCKE-VFXSIBAZSA-N
XLogP2.92
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine?
The IUPAC name of 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine (CID 154784126) is 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine.
What is the SMILES notation for 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine?
The canonical SMILES for 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine is CC1(C)Cc2occc2C(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)C1.
What is the InChIKey of 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine?
The InChIKey is OURBBUWIGNNCKE-VFXSIBAZSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2)7-13(12-5-6-22-15(12)8-17)18-9-11-3-4-14(23-11)16-19-10-20-21-16/h5-6,10-11,13-14,18H,3-4,7-9H2,1-2H3,(H,19,20,21)/t11-,13?,14+/m1/s1.
What are the key properties of 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine?
6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine has a molecular weight of 316.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]-5,7-dihydro-4H-1-benzofuran-4-amine is sourced from PubChem (CID 154784126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).