1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine

C17H26N2 — CID 783329

IUPAC1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine
SMILESC/C=C(\C)CN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C17H26N2/c1-5-14(2)13-18-9-11-19(12-10-18)17-8-6-7-15(3)16(17)4/h5-8H,9-13H2,1-4H3/b14-5+
InChIKeyOFBBRCRBNFPJPS-LHHJGKSTSA-N
MW258.41 g/mol
LogP3.39
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine

1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine (PubChem CID 783329) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine
PubChem CID783329
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine
SMILESC/C=C(\C)CN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C17H26N2/c1-5-14(2)13-18-9-11-19(12-10-18)17-8-6-7-15(3)16(17)4/h5-8H,9-13H2,1-4H3/b14-5+
InChIKeyOFBBRCRBNFPJPS-LHHJGKSTSA-N
XLogP3.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mianserin
CID 4184
Bamipine
CID 72075
Mianserin Hydrochloride
CID 68551
Proton sponge
CID 88675
2-Amino-5-(diethylamino)toluene
CID 67364
Depramine
CID 67534
N,N-diethyl-m-toluidine
CID 66679
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, (14bS)-
CID 154315
1-(1-Naphthyl)piperazine
CID 1342
Phenbenzamine
CID 13751
N,N-dimethyl-1-naphthylamine
CID 6848

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine (CID 783329) is 1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine is C/C=C(\C)CN1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine?
The InChIKey is OFBBRCRBNFPJPS-LHHJGKSTSA-N. The full InChI is InChI=1S/C17H26N2/c1-5-14(2)13-18-9-11-19(12-10-18)17-8-6-7-15(3)16(17)4/h5-8H,9-13H2,1-4H3/b14-5+.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine?
1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine has a molecular weight of 258.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(E)-2-methylbut-2-enyl]piperazine is sourced from PubChem (CID 783329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).