N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine

C18H31N3 — CID 62775219

IUPACN-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCN(C(C)CC)CC2)c(C)c1
InChIInChI=1S/C18H31N3/c1-5-16(4)20-9-11-21(12-10-20)18-8-7-17(13-15(18)3)14-19-6-2/h7-8,13,16,19H,5-6,9-12,14H2,1-4H3
InChIKeyHXAZSSDXLDGGBV-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.03
Rot. Bonds6

About N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine

N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine (PubChem CID 62775219) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine
PubChem CID62775219
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC NameN-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCN(C(C)CC)CC2)c(C)c1
InChIInChI=1S/C18H31N3/c1-5-16(4)20-9-11-21(12-10-20)18-8-7-17(13-15(18)3)14-19-6-2/h7-8,13,16,19H,5-6,9-12,14H2,1-4H3
InChIKeyHXAZSSDXLDGGBV-UHFFFAOYSA-N
XLogP3.03
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.03
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 N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine (CID 62775219) is N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine is CCNCc1ccc(N2CCN(C(C)CC)CC2)c(C)c1.
What is the InChIKey of N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine?
The InChIKey is HXAZSSDXLDGGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-16(4)20-9-11-21(12-10-20)18-8-7-17(13-15(18)3)14-19-6-2/h7-8,13,16,19H,5-6,9-12,14H2,1-4H3.
What are the key properties of N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine?
N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine has a molecular weight of 289.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 62775219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).