4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline

C16H17N5O — CID 135178692

IUPAC4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline
SMILESCOCc1ccc(-c2ccc(N)cc2-c2nn[nH]n2)cc1C
InChIInChI=1S/C16H17N5O/c1-10-7-11(3-4-12(10)9-22-2)14-6-5-13(17)8-15(14)16-18-20-21-19-16/h3-8H,9,17H2,1-2H3,(H,18,19,20,21)
InChIKeyGNJPEEOVBCGTAC-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.57
Rot. Bonds4

About 4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline

4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline (PubChem CID 135178692) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline
PubChem CID135178692
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline
SMILESCOCc1ccc(-c2ccc(N)cc2-c2nn[nH]n2)cc1C
InChIInChI=1S/C16H17N5O/c1-10-7-11(3-4-12(10)9-22-2)14-6-5-13(17)8-15(14)16-18-20-21-19-16/h3-8H,9,17H2,1-2H3,(H,18,19,20,21)
InChIKeyGNJPEEOVBCGTAC-UHFFFAOYSA-N
XLogP2.57
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline (CID 135178692) is 4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline is COCc1ccc(-c2ccc(N)cc2-c2nn[nH]n2)cc1C.
What is the InChIKey of 4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline?
The InChIKey is GNJPEEOVBCGTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-10-7-11(3-4-12(10)9-22-2)14-6-5-13(17)8-15(14)16-18-20-21-19-16/h3-8H,9,17H2,1-2H3,(H,18,19,20,21).
What are the key properties of 4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline?
4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline has a molecular weight of 295.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)-3-methylphenyl]-3-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 135178692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).