2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine

C18H31N3 — CID 114537612

IUPAC2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine
SMILESCCC(CN)(Cc1ccccc1)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C18H31N3/c1-5-18(14-19,11-17-9-7-6-8-10-17)21-12-15(2)20(4)16(3)13-21/h6-10,15-16H,5,11-14,19H2,1-4H3
InChIKeyPUQABBHUPSUWRX-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.36
Rot. Bonds5

About 2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine

2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine (PubChem CID 114537612) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine.

Molecular Properties

Compound Name2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine
PubChem CID114537612
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine
SMILESCCC(CN)(Cc1ccccc1)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C18H31N3/c1-5-18(14-19,11-17-9-7-6-8-10-17)21-12-15(2)20(4)16(3)13-21/h6-10,15-16H,5,11-14,19H2,1-4H3
InChIKeyPUQABBHUPSUWRX-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-benzylbutan-1-amine
CID 115559301
2-ethyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine
CID 114537611
2-benzyl-2-(4-methylpiperidin-1-yl)butan-1-amine
CID 79008084
2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine
CID 79008804
2-benzyl-2-(3,3-dimethylmorpholin-4-yl)butan-1-amine
CID 79007619
2-ethyl-2-(4-phenylpiperazin-1-yl)butan-1-amine
CID 24693500
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416
2-methyl-2-(2-methylpyrrolidin-1-yl)-3-phenylpropan-1-amine
CID 114993616
2-benzyl-2-N-methyl-2-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
CID 79008803
5-benzyl-1-(3-ethylpentan-3-yl)-2-methylpiperazine
CID 65043153
2-N-cyclopentyl-2-N-ethyl-2-methyl-3-phenylpropane-1,2-diamine
CID 55150298
2-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-3-phenylpropan-1-amine
CID 102964995

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine?
The IUPAC name of 2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine (CID 114537612) is 2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine.
What is the SMILES notation for 2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine?
The canonical SMILES for 2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine is CCC(CN)(Cc1ccccc1)N1CC(C)N(C)C(C)C1.
What is the InChIKey of 2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine?
The InChIKey is PUQABBHUPSUWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-18(14-19,11-17-9-7-6-8-10-17)21-12-15(2)20(4)16(3)13-21/h6-10,15-16H,5,11-14,19H2,1-4H3.
What are the key properties of 2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine?
2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-amine is sourced from PubChem (CID 114537612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).