8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C21H24N4O — CID 166212373

IUPAC8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc2c(c1)OCCCC2NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H24N4O/c1-16-4-9-19-20(3-2-10-26-21(19)11-16)23-12-17-5-7-18(8-6-17)13-25-15-22-14-24-25/h4-9,11,14-15,20,23H,2-3,10,12-13H2,1H3
InChIKeyDGJXTKJHTBQERQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.64
Rot. Bonds5

About 8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 166212373) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID166212373
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc2c(c1)OCCCC2NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H24N4O/c1-16-4-9-19-20(3-2-10-26-21(19)11-16)23-12-17-5-7-18(8-6-17)13-25-15-22-14-24-25/h4-9,11,14-15,20,23H,2-3,10,12-13H2,1H3
InChIKeyDGJXTKJHTBQERQ-UHFFFAOYSA-N
XLogP3.64
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 166212373) is 8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1ccc2c(c1)OCCCC2NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DGJXTKJHTBQERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16-4-9-19-20(3-2-10-26-21(19)11-16)23-12-17-5-7-18(8-6-17)13-25-15-22-14-24-25/h4-9,11,14-15,20,23H,2-3,10,12-13H2,1H3.
What are the key properties of 8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 348.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 166212373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).