2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine

C18H31N3 — CID 63340344

IUPAC2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine
SMILESCCC(CN)N1CCN(Cc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C18H31N3/c1-5-17(12-19)21-8-6-20(7-9-21)13-18-15(3)10-14(2)11-16(18)4/h10-11,17H,5-9,12-13,19H2,1-4H3
InChIKeyTUHQIQAHDMGHCS-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.47
Rot. Bonds5

About 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine

2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine (PubChem CID 63340344) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine
PubChem CID63340344
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine
SMILESCCC(CN)N1CCN(Cc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C18H31N3/c1-5-17(12-19)21-8-6-20(7-9-21)13-18-15(3)10-14(2)11-16(18)4/h10-11,17H,5-9,12-13,19H2,1-4H3
InChIKeyTUHQIQAHDMGHCS-UHFFFAOYSA-N
XLogP2.47
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine?
The IUPAC name of 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine (CID 63340344) is 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine?
The canonical SMILES for 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine is CCC(CN)N1CCN(Cc2c(C)cc(C)cc2C)CC1.
What is the InChIKey of 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine?
The InChIKey is TUHQIQAHDMGHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-17(12-19)21-8-6-20(7-9-21)13-18-15(3)10-14(2)11-16(18)4/h10-11,17H,5-9,12-13,19H2,1-4H3.
What are the key properties of 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine?
2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 63340344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).