2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine

C16H26ClN3 — CID 62773618

IUPAC2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine
SMILESCCC(C)N1CCN(C(CN)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H26ClN3/c1-3-13(2)19-7-9-20(10-8-19)16(12-18)14-5-4-6-15(17)11-14/h4-6,11,13,16H,3,7-10,12,18H2,1-2H3
InChIKeyFQJZKXIOSWLMQD-UHFFFAOYSA-N
MW295.86 g/mol
LogP2.76
Rot. Bonds5

About 2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine

2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine (PubChem CID 62773618) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine
PubChem CID62773618
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine
SMILESCCC(C)N1CCN(C(CN)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H26ClN3/c1-3-13(2)19-7-9-20(10-8-19)16(12-18)14-5-4-6-15(17)11-14/h4-6,11,13,16H,3,7-10,12,18H2,1-2H3
InChIKeyFQJZKXIOSWLMQD-UHFFFAOYSA-N
XLogP2.76
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine (CID 62773618) is 2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine is CCC(C)N1CCN(C(CN)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine?
The InChIKey is FQJZKXIOSWLMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3/c1-3-13(2)19-7-9-20(10-8-19)16(12-18)14-5-4-6-15(17)11-14/h4-6,11,13,16H,3,7-10,12,18H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine?
2-(4-butan-2-ylpiperazin-1-yl)-2-(3-chlorophenyl)ethanamine has a molecular weight of 295.86 g/mol, XLogP of 2.76, 5 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)-2-(3-chlorophenyl)ethanamine is sourced from PubChem (CID 62773618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).