3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine

C18H31N3 — CID 62440068

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine
SMILESCCNCCC(C)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H31N3/c1-5-19-10-9-16(3)20-11-13-21(14-12-20)18-8-6-7-15(2)17(18)4/h6-8,16,19H,5,9-14H2,1-4H3
InChIKeyBPJVJYCJESCROB-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.81
Rot. Bonds6

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine (PubChem CID 62440068) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine
PubChem CID62440068
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine
SMILESCCNCCC(C)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H31N3/c1-5-19-10-9-16(3)20-11-13-21(14-12-20)18-8-6-7-15(2)17(18)4/h6-8,16,19H,5,9-14H2,1-4H3
InChIKeyBPJVJYCJESCROB-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanol
CID 142710465
4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111238082
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(2,3-dimethylphenyl)piperazine
CID 2846456
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropan-2-amine
CID 55135743
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 8582667
1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine
CID 56549598
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8582991
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-amine
CID 62437463
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8582985
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide
CID 43175015

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine (CID 62440068) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine is CCNCCC(C)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine?
The InChIKey is BPJVJYCJESCROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-19-10-9-16(3)20-11-13-21(14-12-20)18-8-6-7-15(2)17(18)4/h6-8,16,19H,5,9-14H2,1-4H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine is sourced from PubChem (CID 62440068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).