N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine

C17H20N4O2 — CID 167830173

IUPACN-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine
SMILESCc1oc2ccccc2c1CNC[C@H]1CC[C@@H](c2ncn[nH]2)O1
InChIInChI=1S/C17H20N4O2/c1-11-14(13-4-2-3-5-15(13)22-11)9-18-8-12-6-7-16(23-12)17-19-10-20-21-17/h2-5,10,12,16,18H,6-9H2,1H3,(H,19,20,21)/t12-,16+/m1/s1
InChIKeyQMZFCQVTYHYWOV-WBMJQRKESA-N
MW312.37 g/mol
LogP2.87
Rot. Bonds5

About N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine

N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine (PubChem CID 167830173) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine
PubChem CID167830173
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine
SMILESCc1oc2ccccc2c1CNC[C@H]1CC[C@@H](c2ncn[nH]2)O1
InChIInChI=1S/C17H20N4O2/c1-11-14(13-4-2-3-5-15(13)22-11)9-18-8-12-6-7-16(23-12)17-19-10-20-21-17/h2-5,10,12,16,18H,6-9H2,1H3,(H,19,20,21)/t12-,16+/m1/s1
InChIKeyQMZFCQVTYHYWOV-WBMJQRKESA-N
XLogP2.87
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine?
The IUPAC name of N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine (CID 167830173) is N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine?
The canonical SMILES for N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine is Cc1oc2ccccc2c1CNC[C@H]1CC[C@@H](c2ncn[nH]2)O1.
What is the InChIKey of N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine?
The InChIKey is QMZFCQVTYHYWOV-WBMJQRKESA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-14(13-4-2-3-5-15(13)22-11)9-18-8-12-6-7-16(23-12)17-19-10-20-21-17/h2-5,10,12,16,18H,6-9H2,1H3,(H,19,20,21)/t12-,16+/m1/s1.
What are the key properties of N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine?
N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine has a molecular weight of 312.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine is sourced from PubChem (CID 167830173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).