3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine

C14H26N4 — CID 115255519

IUPAC3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine
SMILESCC(CCNCCc1cc[nH]c1)N1CCNCC1
InChIInChI=1S/C14H26N4/c1-13(18-10-8-16-9-11-18)2-5-15-6-3-14-4-7-17-12-14/h4,7,12-13,15-17H,2-3,5-6,8-11H2,1H3
InChIKeyJIIRXEJOQAWCKJ-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.83
Rot. Bonds7

About 3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine

3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine (PubChem CID 115255519) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine
PubChem CID115255519
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine
SMILESCC(CCNCCc1cc[nH]c1)N1CCNCC1
InChIInChI=1S/C14H26N4/c1-13(18-10-8-16-9-11-18)2-5-15-6-3-14-4-7-17-12-14/h4,7,12-13,15-17H,2-3,5-6,8-11H2,1H3
InChIKeyJIIRXEJOQAWCKJ-UHFFFAOYSA-N
XLogP0.83
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]propanamide
CID 115189236
N-methyl-2-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]propan-1-amine
CID 115255786
4-methyl-N-(3-piperazin-1-ylbutyl)pentan-1-amine
CID 115255515
N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255755
N-(2-piperazin-1-ylpropyl)-1H-pyrrol-3-amine
CID 115255619
2-piperazin-1-yl-N-(2-pyridin-4-ylethyl)propan-1-amine
CID 115255769
N-ethyl-2-(1H-pyrrol-3-yl)ethanamine
CID 82490381
1-[4-(4-propylphenyl)butan-2-yl]piperazine
CID 116931952
N-methyl-3-piperazin-1-yl-1-(1H-pyrrol-3-yl)butan-1-amine
CID 116960921
N-[2-(3-fluorophenyl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255765
N-(methoxymethyl)-2-(1H-pyrrol-3-yl)ethanamine
CID 115258865
N-propyl-4-(1H-pyrrol-3-yl)butan-2-amine
CID 66409585

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine?
The IUPAC name of 3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine (CID 115255519) is 3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine.
What is the SMILES notation for 3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine?
The canonical SMILES for 3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine is CC(CCNCCc1cc[nH]c1)N1CCNCC1.
What is the InChIKey of 3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine?
The InChIKey is JIIRXEJOQAWCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-13(18-10-8-16-9-11-18)2-5-15-6-3-14-4-7-17-12-14/h4,7,12-13,15-17H,2-3,5-6,8-11H2,1H3.
What are the key properties of 3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine?
3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine has a molecular weight of 250.39 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine is sourced from PubChem (CID 115255519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).