1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine

C18H29BrN2 — CID 64847926

IUPAC1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine
SMILESCCC(C)C1CNC(C)(CC)CN1Cc1cccc(Br)c1
InChIInChI=1S/C18H29BrN2/c1-5-14(3)17-11-20-18(4,6-2)13-21(17)12-15-8-7-9-16(19)10-15/h7-10,14,17,20H,5-6,11-13H2,1-4H3
InChIKeySJRHMQTVQPEGRM-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.44
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine

1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine (PubChem CID 64847926) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine
PubChem CID64847926
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine
SMILESCCC(C)C1CNC(C)(CC)CN1Cc1cccc(Br)c1
InChIInChI=1S/C18H29BrN2/c1-5-14(3)17-11-20-18(4,6-2)13-21(17)12-15-8-7-9-16(19)10-15/h7-10,14,17,20H,5-6,11-13H2,1-4H3
InChIKeySJRHMQTVQPEGRM-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine (CID 64847926) is 1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine is CCC(C)C1CNC(C)(CC)CN1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine?
The InChIKey is SJRHMQTVQPEGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-5-14(3)17-11-20-18(4,6-2)13-21(17)12-15-8-7-9-16(19)10-15/h7-10,14,17,20H,5-6,11-13H2,1-4H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine?
1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine has a molecular weight of 353.35 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-butan-2-yl-5-ethyl-5-methylpiperazine is sourced from PubChem (CID 64847926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).