2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline

C16H17N5 — CID 61354476

IUPAC2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline
SMILESCc1cc(-c2nnnn2C(C)c2ccccc2)ccc1N
InChIInChI=1S/C16H17N5/c1-11-10-14(8-9-15(11)17)16-18-19-20-21(16)12(2)13-6-4-3-5-7-13/h3-10,12H,17H2,1-2H3
InChIKeyGNNJKOBMFYNQFJ-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.84
Rot. Bonds3

About 2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline

2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline (PubChem CID 61354476) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline
PubChem CID61354476
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline
SMILESCc1cc(-c2nnnn2C(C)c2ccccc2)ccc1N
InChIInChI=1S/C16H17N5/c1-11-10-14(8-9-15(11)17)16-18-19-20-21(16)12(2)13-6-4-3-5-7-13/h3-10,12H,17H2,1-2H3
InChIKeyGNNJKOBMFYNQFJ-UHFFFAOYSA-N
XLogP2.84
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
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 2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline (CID 61354476) is 2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline is Cc1cc(-c2nnnn2C(C)c2ccccc2)ccc1N.
What is the InChIKey of 2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline?
The InChIKey is GNNJKOBMFYNQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-11-10-14(8-9-15(11)17)16-18-19-20-21(16)12(2)13-6-4-3-5-7-13/h3-10,12H,17H2,1-2H3.
What are the key properties of 2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline?
2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline has a molecular weight of 279.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(1-phenylethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61354476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).