1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine

C18H28BrN3 — CID 120903857

IUPAC1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine
SMILESCC(c1ccc(Br)cc1)N1CCN(CC2(C)CCNC2)CC1
InChIInChI=1S/C18H28BrN3/c1-15(16-3-5-17(19)6-4-16)22-11-9-21(10-12-22)14-18(2)7-8-20-13-18/h3-6,15,20H,7-14H2,1-2H3
InChIKeyQNTFSYMEJVYBSK-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.13
Rot. Bonds4

About 1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine

1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine (PubChem CID 120903857) has the molecular formula C18H28BrN3 and a molecular weight of 366.35 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine
PubChem CID120903857
Molecular FormulaC18H28BrN3
Molecular Weight366.35 g/mol
Exact Mass365.15
IUPAC Name1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine
SMILESCC(c1ccc(Br)cc1)N1CCN(CC2(C)CCNC2)CC1
InChIInChI=1S/C18H28BrN3/c1-15(16-3-5-17(19)6-4-16)22-11-9-21(10-12-22)14-18(2)7-8-20-13-18/h3-6,15,20H,7-14H2,1-2H3
InChIKeyQNTFSYMEJVYBSK-UHFFFAOYSA-N
XLogP3.13
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-bromophenyl)ethyl]-2,8-diazaspiro[5.5]undecane
CID 102849380
2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120903359
1-[1-(4-bromophenyl)ethyl]-3-ethyl-3-methylpiperazine
CID 64926326
1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
CID 3804536
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
1-[(3-methylpyrrolidin-3-yl)methyl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine
CID 120901550
1-[1-(4-bromophenyl)ethyl]pyrrolidine;hydrochloride
CID 119032014
2-[(3-methylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindole
CID 63143249
3,3-difluoro-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine;hydrochloride
CID 120902688
3-methyl-1-[(3-methylpyrrolidin-3-yl)methyl]-3-phenylpyrrolidine
CID 120903903
1-[1-[4-(4-bromophenyl)phenyl]ethyl]-4-(2-methoxyethyl)piperazine
CID 22760363
2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanol;hydrochloride
CID 120897174

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine (CID 120903857) is 1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine is CC(c1ccc(Br)cc1)N1CCN(CC2(C)CCNC2)CC1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine?
The InChIKey is QNTFSYMEJVYBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3/c1-15(16-3-5-17(19)6-4-16)22-11-9-21(10-12-22)14-18(2)7-8-20-13-18/h3-6,15,20H,7-14H2,1-2H3.
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine?
1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine has a molecular weight of 366.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine is sourced from PubChem (CID 120903857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).