1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine

C13H23N3 — CID 116931984

IUPAC1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine
SMILESCC(C)(CCc1ccc[nH]1)N1CCNCC1
InChIInChI=1S/C13H23N3/c1-13(2,16-10-8-14-9-11-16)6-5-12-4-3-7-15-12/h3-4,7,14-15H,5-6,8-11H2,1-2H3
InChIKeyZSUHMZBYZJOCNT-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.63
Rot. Bonds4

About 1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine

1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine (PubChem CID 116931984) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine.

Molecular Properties

Compound Name1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine
PubChem CID116931984
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine
SMILESCC(C)(CCc1ccc[nH]1)N1CCNCC1
InChIInChI=1S/C13H23N3/c1-13(2,16-10-8-14-9-11-16)6-5-12-4-3-7-15-12/h3-4,7,14-15H,5-6,8-11H2,1-2H3
InChIKeyZSUHMZBYZJOCNT-UHFFFAOYSA-N
XLogP1.63
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-piperazin-1-yl-N-[2-(1H-pyrrol-2-yl)ethyl]butan-1-amine
CID 115255592
2-methyl-2-piperazin-1-yl-N-(1H-pyrrol-2-ylmethyl)propan-1-amine
CID 115255841
3-methyl-3-piperazin-1-yl-N-(1H-pyrrol-2-ylmethyl)butanamide
CID 115189200
1-[2-methyl-4-(3-methylphenyl)butan-2-yl]piperazine
CID 82295520
1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane
CID 82476278
1-[2-methyl-4-(4-propan-2-ylphenyl)butan-2-yl]piperazine
CID 95477555
2-(2-methyl-2-piperazin-1-ylpropyl)-1H-indole
CID 116995172
1-[2-methyl-1-(4-methylphenyl)sulfanylpropan-2-yl]piperazine
CID 117035736
4-ethyl-2-(3-methyl-3-piperazin-1-ylbutyl)-1,3-thiazole
CID 116969824
N-(3-methyl-3-piperazin-1-ylbutyl)pyridin-4-amine
CID 115255549
1-(2,2-dimethylpiperazin-1-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 115273150
3-methyl-3-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine
CID 115134941

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine?
The IUPAC name of 1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine (CID 116931984) is 1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine.
What is the SMILES notation for 1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine?
The canonical SMILES for 1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine is CC(C)(CCc1ccc[nH]1)N1CCNCC1.
What is the InChIKey of 1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine?
The InChIKey is ZSUHMZBYZJOCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-13(2,16-10-8-14-9-11-16)6-5-12-4-3-7-15-12/h3-4,7,14-15H,5-6,8-11H2,1-2H3.
What are the key properties of 1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine?
1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine has a molecular weight of 221.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(1H-pyrrol-2-yl)butan-2-yl]piperazine is sourced from PubChem (CID 116931984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).