2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline

C12H15N5 — CID 61351467

IUPAC2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cccc(N)c1-c1nnnn1CC1CC1
InChIInChI=1S/C12H15N5/c1-8-3-2-4-10(13)11(8)12-14-15-16-17(12)7-9-5-6-9/h2-4,9H,5-7,13H2,1H3
InChIKeyMCXGHFMMZVBRIZ-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.64
Rot. Bonds3

About 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline

2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline (PubChem CID 61351467) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline
PubChem CID61351467
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cccc(N)c1-c1nnnn1CC1CC1
InChIInChI=1S/C12H15N5/c1-8-3-2-4-10(13)11(8)12-14-15-16-17(12)7-9-5-6-9/h2-4,9H,5-7,13H2,1H3
InChIKeyMCXGHFMMZVBRIZ-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'}

Analyze 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline?
The IUPAC name of 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline (CID 61351467) is 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline?
The canonical SMILES for 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline is Cc1cccc(N)c1-c1nnnn1CC1CC1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline?
The InChIKey is MCXGHFMMZVBRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-8-3-2-4-10(13)11(8)12-14-15-16-17(12)7-9-5-6-9/h2-4,9H,5-7,13H2,1H3.
What are the key properties of 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline?
2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-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 2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline is sourced from PubChem (CID 61351467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).