3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline

C12H15N5 — CID 61352252

IUPAC3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1CC1CC1
InChIInChI=1S/C12H15N5/c1-8-2-5-10(13)6-11(8)12-14-15-16-17(12)7-9-3-4-9/h2,5-6,9H,3-4,7,13H2,1H3
InChIKeyOFVKAHXIVOOHNG-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.64
Rot. Bonds3

About 3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline

3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline (PubChem CID 61352252) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline
PubChem CID61352252
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1CC1CC1
InChIInChI=1S/C12H15N5/c1-8-2-5-10(13)6-11(8)12-14-15-16-17(12)7-9-3-4-9/h2,5-6,9H,3-4,7,13H2,1H3
InChIKeyOFVKAHXIVOOHNG-UHFFFAOYSA-N
XLogP1.64
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.64
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 3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline (CID 61352252) is 3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline is Cc1ccc(N)cc1-c1nnnn1CC1CC1.
What is the InChIKey of 3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is OFVKAHXIVOOHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-8-2-5-10(13)6-11(8)12-14-15-16-17(12)7-9-3-4-9/h2,5-6,9H,3-4,7,13H2,1H3.
What are the key properties of 3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline?
3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline has a molecular weight of 229.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 61352252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).