1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine

C23H40N2 — CID 139545886

IUPAC1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine
SMILESCC(CC(C)(C)C)c1ccc(N2CCN(CCC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H40N2/c1-19(18-23(5,6)7)20-8-10-21(11-9-20)25-16-14-24(15-17-25)13-12-22(2,3)4/h8-11,19H,12-18H2,1-7H3
InChIKeyNDNDWCLFWJUYST-UHFFFAOYSA-N
MW344.59 g/mol
LogP5.78
Rot. Bonds5

About 1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine

1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine (PubChem CID 139545886) has the molecular formula C23H40N2 and a molecular weight of 344.59 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine
PubChem CID139545886
Molecular FormulaC23H40N2
Molecular Weight344.59 g/mol
Exact Mass344.32
IUPAC Name1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine
SMILESCC(CC(C)(C)C)c1ccc(N2CCN(CCC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H40N2/c1-19(18-23(5,6)7)20-8-10-21(11-9-20)25-16-14-24(15-17-25)13-12-22(2,3)4/h8-11,19H,12-18H2,1-7H3
InChIKeyNDNDWCLFWJUYST-UHFFFAOYSA-N
XLogP5.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)butyl]piperazine
CID 71277666
1-phenyl-4-[(3R)-3-phenylbutyl]piperazine
CID 7047121
2-tert-butyl-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]pyrimidine
CID 176826635
[4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine
CID 168901165
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol
CID 79326592
N-[1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]ethyl]-2-methylpropan-2-amine
CID 135179274
1-ethyl-4-(4-propan-2-ylphenyl)piperazine;bis(1-methyl-4-(4-propan-2-ylphenyl)piperazine)
CID 158500114
(1S)-1-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]ethanol
CID 107223590
1-phenyl-4-[(2R)-2-phenylpropyl]piperazine
CID 782660
1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 62777793
1-phenyl-4-(3,3,3-trifluoropropyl)piperazine
CID 141293309
3-[4-(4-propan-2-ylphenyl)piperazin-1-yl]propanimidamide
CID 83967856

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine?
The IUPAC name of 1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine (CID 139545886) is 1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine?
The canonical SMILES for 1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine is CC(CC(C)(C)C)c1ccc(N2CCN(CCC(C)(C)C)CC2)cc1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine?
The InChIKey is NDNDWCLFWJUYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2/c1-19(18-23(5,6)7)20-8-10-21(11-9-20)25-16-14-24(15-17-25)13-12-22(2,3)4/h8-11,19H,12-18H2,1-7H3.
What are the key properties of 1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine?
1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine has a molecular weight of 344.59 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine is sourced from PubChem (CID 139545886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).