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

C18H31N3 — CID 81084496

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
SMILESCCC(CN)CCN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H31N3/c1-4-17(14-19)8-9-20-10-12-21(13-11-20)18-7-5-6-15(2)16(18)3/h5-7,17H,4,8-14,19H2,1-3H3
InChIKeyXJIWHWQKPOJLCN-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.80
Rot. Bonds6

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

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine (PubChem CID 81084496) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
PubChem CID81084496
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
SMILESCCC(CN)CCN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H31N3/c1-4-17(14-19)8-9-20-10-12-21(13-11-20)18-7-5-6-15(2)16(18)3/h5-7,17H,4,8-14,19H2,1-3H3
InChIKeyXJIWHWQKPOJLCN-UHFFFAOYSA-N
XLogP2.80
TPSA32.50 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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 63028279
2-ethyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-1-amine
CID 81080109
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
1-amino-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 43245851
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine
CID 104681822
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethoxy]ethanol
CID 61071831
1-(2,3-dimethylphenyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 163344961
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropan-2-amine
CID 55135743

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine (CID 81084496) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine is CCC(CN)CCN1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine?
The InChIKey is XJIWHWQKPOJLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-4-17(14-19)8-9-20-10-12-21(13-11-20)18-7-5-6-15(2)16(18)3/h5-7,17H,4,8-14,19H2,1-3H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine?
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine is sourced from PubChem (CID 81084496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).