1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine

C16H26ClN3 — CID 81148960

IUPAC1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine
SMILESCCC(C)N1CCN(c2ccc(CNC)cc2Cl)CC1
InChIInChI=1S/C16H26ClN3/c1-4-13(2)19-7-9-20(10-8-19)16-6-5-14(12-18-3)11-15(16)17/h5-6,11,13,18H,4,7-10,12H2,1-3H3
InChIKeyKWGJLWRLPQLUGA-UHFFFAOYSA-N
MW295.86 g/mol
LogP2.98
Rot. Bonds5

About 1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine

1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine (PubChem CID 81148960) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is 1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine
PubChem CID81148960
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC Name1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine
SMILESCCC(C)N1CCN(c2ccc(CNC)cc2Cl)CC1
InChIInChI=1S/C16H26ClN3/c1-4-13(2)19-7-9-20(10-8-19)16-6-5-14(12-18-3)11-15(16)17/h5-6,11,13,18H,4,7-10,12H2,1-3H3
InChIKeyKWGJLWRLPQLUGA-UHFFFAOYSA-N
XLogP2.98
TPSA18.51 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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine (CID 81148960) is 1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine is CCC(C)N1CCN(c2ccc(CNC)cc2Cl)CC1.
What is the InChIKey of 1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine?
The InChIKey is KWGJLWRLPQLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3/c1-4-13(2)19-7-9-20(10-8-19)16-6-5-14(12-18-3)11-15(16)17/h5-6,11,13,18H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine?
1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine has a molecular weight of 295.86 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine is sourced from PubChem (CID 81148960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).