3-methyl-4-[(2S)-piperazin-2-yl]aniline

C11H17N3 — CID 130956222

IUPAC3-methyl-4-[(2S)-piperazin-2-yl]aniline
SMILESCc1cc(N)ccc1[C@H]1CNCCN1
InChIInChI=1S/C11H17N3/c1-8-6-9(12)2-3-10(8)11-7-13-4-5-14-11/h2-3,6,11,13-14H,4-5,7,12H2,1H3/t11-/m1/s1
InChIKeyZJWZWKTWZRZTPN-LLVKDONJSA-N
MW191.28 g/mol
LogP0.81
Rot. Bonds1

About 3-methyl-4-[(2S)-piperazin-2-yl]aniline

3-methyl-4-[(2S)-piperazin-2-yl]aniline (PubChem CID 130956222) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-methyl-4-[(2S)-piperazin-2-yl]aniline.

Molecular Properties

Compound Name3-methyl-4-[(2S)-piperazin-2-yl]aniline
PubChem CID130956222
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name3-methyl-4-[(2S)-piperazin-2-yl]aniline
SMILESCc1cc(N)ccc1[C@H]1CNCCN1
InChIInChI=1S/C11H17N3/c1-8-6-9(12)2-3-10(8)11-7-13-4-5-14-11/h2-3,6,11,13-14H,4-5,7,12H2,1H3/t11-/m1/s1
InChIKeyZJWZWKTWZRZTPN-LLVKDONJSA-N
XLogP0.81
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[(2S)-piperazin-2-yl]aniline 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 3-methyl-4-[(2S)-piperazin-2-yl]aniline?
The IUPAC name of 3-methyl-4-[(2S)-piperazin-2-yl]aniline (CID 130956222) is 3-methyl-4-[(2S)-piperazin-2-yl]aniline.
What is the SMILES notation for 3-methyl-4-[(2S)-piperazin-2-yl]aniline?
The canonical SMILES for 3-methyl-4-[(2S)-piperazin-2-yl]aniline is Cc1cc(N)ccc1[C@H]1CNCCN1.
What is the InChIKey of 3-methyl-4-[(2S)-piperazin-2-yl]aniline?
The InChIKey is ZJWZWKTWZRZTPN-LLVKDONJSA-N. The full InChI is InChI=1S/C11H17N3/c1-8-6-9(12)2-3-10(8)11-7-13-4-5-14-11/h2-3,6,11,13-14H,4-5,7,12H2,1H3/t11-/m1/s1.
What are the key properties of 3-methyl-4-[(2S)-piperazin-2-yl]aniline?
3-methyl-4-[(2S)-piperazin-2-yl]aniline has a molecular weight of 191.28 g/mol, XLogP of 0.81, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2S)-piperazin-2-yl]aniline is sourced from PubChem (CID 130956222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).