4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline

C11H16ClN3 — CID 21034047

IUPAC4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline
SMILESC[C@@H]1CN(c2cc(Cl)ccc2N)CCN1
InChIInChI=1S/C11H16ClN3/c1-8-7-15(5-4-14-8)11-6-9(12)2-3-10(11)13/h2-3,6,8,14H,4-5,7,13H2,1H3/t8-/m1/s1
InChIKeyOBTGLKCFXIWQMQ-MRVPVSSYSA-N
MW225.72 g/mol
LogP1.72
Rot. Bonds1

About 4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline

4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline (PubChem CID 21034047) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline
PubChem CID21034047
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline
SMILESC[C@@H]1CN(c2cc(Cl)ccc2N)CCN1
InChIInChI=1S/C11H16ClN3/c1-8-7-15(5-4-14-8)11-6-9(12)2-3-10(11)13/h2-3,6,8,14H,4-5,7,13H2,1H3/t8-/m1/s1
InChIKeyOBTGLKCFXIWQMQ-MRVPVSSYSA-N
XLogP1.72
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 51.72
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 4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline?
The IUPAC name of 4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline (CID 21034047) is 4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline.
What is the SMILES notation for 4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline?
The canonical SMILES for 4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline is C[C@@H]1CN(c2cc(Cl)ccc2N)CCN1.
What is the InChIKey of 4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline?
The InChIKey is OBTGLKCFXIWQMQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16ClN3/c1-8-7-15(5-4-14-8)11-6-9(12)2-3-10(11)13/h2-3,6,8,14H,4-5,7,13H2,1H3/t8-/m1/s1.
What are the key properties of 4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline?
4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline has a molecular weight of 225.72 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3R)-3-methylpiperazin-1-yl]aniline is sourced from PubChem (CID 21034047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).