2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline

C14H22ClN3 — CID 62774416

IUPAC2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline
SMILESCCC(C)N1CCN(c2c(N)cccc2Cl)CC1
InChIInChI=1S/C14H22ClN3/c1-3-11(2)17-7-9-18(10-8-17)14-12(15)5-4-6-13(14)16/h4-6,11H,3,7-10,16H2,1-2H3
InChIKeyWYOVAYNGZANEPI-UHFFFAOYSA-N
MW267.80 g/mol
LogP2.84
Rot. Bonds3

About 2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline

2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline (PubChem CID 62774416) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline
PubChem CID62774416
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline
SMILESCCC(C)N1CCN(c2c(N)cccc2Cl)CC1
InChIInChI=1S/C14H22ClN3/c1-3-11(2)17-7-9-18(10-8-17)14-12(15)5-4-6-13(14)16/h4-6,11H,3,7-10,16H2,1-2H3
InChIKeyWYOVAYNGZANEPI-UHFFFAOYSA-N
XLogP2.84
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.84
H-Bond Donors ≤ 51
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 2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline (CID 62774416) is 2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline is CCC(C)N1CCN(c2c(N)cccc2Cl)CC1.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline?
The InChIKey is WYOVAYNGZANEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-3-11(2)17-7-9-18(10-8-17)14-12(15)5-4-6-13(14)16/h4-6,11H,3,7-10,16H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline?
2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline has a molecular weight of 267.80 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline is sourced from PubChem (CID 62774416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).