3-methyl-2-piperazin-1-ylaniline

C11H17N3 — CID 23079646

IUPAC3-methyl-2-piperazin-1-ylaniline
SMILESCc1cccc(N)c1N1CCNCC1
InChIInChI=1S/C11H17N3/c1-9-3-2-4-10(12)11(9)14-7-5-13-6-8-14/h2-4,13H,5-8,12H2,1H3
InChIKeyOFTJWXNXPRDQEU-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.99
Rot. Bonds1

About 3-methyl-2-piperazin-1-ylaniline

3-methyl-2-piperazin-1-ylaniline (PubChem CID 23079646) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-methyl-2-piperazin-1-ylaniline.

Molecular Properties

Compound Name3-methyl-2-piperazin-1-ylaniline
PubChem CID23079646
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name3-methyl-2-piperazin-1-ylaniline
SMILESCc1cccc(N)c1N1CCNCC1
InChIInChI=1S/C11H17N3/c1-9-3-2-4-10(12)11(9)14-7-5-13-6-8-14/h2-4,13H,5-8,12H2,1H3
InChIKeyOFTJWXNXPRDQEU-UHFFFAOYSA-N
XLogP0.99
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-2-piperazin-1-ylaniline?
The IUPAC name of 3-methyl-2-piperazin-1-ylaniline (CID 23079646) is 3-methyl-2-piperazin-1-ylaniline.
What is the SMILES notation for 3-methyl-2-piperazin-1-ylaniline?
The canonical SMILES for 3-methyl-2-piperazin-1-ylaniline is Cc1cccc(N)c1N1CCNCC1.
What is the InChIKey of 3-methyl-2-piperazin-1-ylaniline?
The InChIKey is OFTJWXNXPRDQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-9-3-2-4-10(12)11(9)14-7-5-13-6-8-14/h2-4,13H,5-8,12H2,1H3.
What are the key properties of 3-methyl-2-piperazin-1-ylaniline?
3-methyl-2-piperazin-1-ylaniline has a molecular weight of 191.28 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-piperazin-1-ylaniline is sourced from PubChem (CID 23079646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).