4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine

C16H35N5 — CID 145151259

IUPAC4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine
SMILESNCCCCN1CCNC(C2CCCN2CCCCN)C1
InChIInChI=1S/C16H35N5/c17-7-1-3-10-20-13-9-19-15(14-20)16-6-5-12-21(16)11-4-2-8-18/h15-16,19H,1-14,17-18H2
InChIKeyXMZXPALTWXCUEF-UHFFFAOYSA-N
MW297.49 g/mol
LogP0.20
Rot. Bonds9

About 4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine

4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine (PubChem CID 145151259) has the molecular formula C16H35N5 and a molecular weight of 297.49 g/mol. Its IUPAC name is 4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine
PubChem CID145151259
Molecular FormulaC16H35N5
Molecular Weight297.49 g/mol
Exact Mass297.29
IUPAC Name4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine
SMILESNCCCCN1CCNC(C2CCCN2CCCCN)C1
InChIInChI=1S/C16H35N5/c17-7-1-3-10-20-13-9-19-15(14-20)16-6-5-12-21(16)11-4-2-8-18/h15-16,19H,1-14,17-18H2
InChIKeyXMZXPALTWXCUEF-UHFFFAOYSA-N
XLogP0.20
TPSA70.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine?
The IUPAC name of 4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine (CID 145151259) is 4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine?
The canonical SMILES for 4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine is NCCCCN1CCNC(C2CCCN2CCCCN)C1.
What is the InChIKey of 4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine?
The InChIKey is XMZXPALTWXCUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5/c17-7-1-3-10-20-13-9-19-15(14-20)16-6-5-12-21(16)11-4-2-8-18/h15-16,19H,1-14,17-18H2.
What are the key properties of 4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine?
4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine has a molecular weight of 297.49 g/mol, XLogP of 0.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-aminobutyl)pyrrolidin-2-yl]piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 145151259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).