[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine

C13H27N3 — CID 115453832

IUPAC[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine
SMILESCCC(C)N1CCN(CC2(CN)CC2)CC1
InChIInChI=1S/C13H27N3/c1-3-12(2)16-8-6-15(7-9-16)11-13(10-14)4-5-13/h12H,3-11,14H2,1-2H3
InChIKeyQYZKOZRFHLVNMQ-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.14
Rot. Bonds5

About [1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine

[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine (PubChem CID 115453832) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is [1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine.

Molecular Properties

Compound Name[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine
PubChem CID115453832
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine
SMILESCCC(C)N1CCN(CC2(CN)CC2)CC1
InChIInChI=1S/C13H27N3/c1-3-12(2)16-8-6-15(7-9-16)11-13(10-14)4-5-13/h12H,3-11,14H2,1-2H3
InChIKeyQYZKOZRFHLVNMQ-UHFFFAOYSA-N
XLogP1.14
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine?
The IUPAC name of [1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine (CID 115453832) is [1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine.
What is the SMILES notation for [1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine?
The canonical SMILES for [1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine is CCC(C)N1CCN(CC2(CN)CC2)CC1.
What is the InChIKey of [1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine?
The InChIKey is QYZKOZRFHLVNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-3-12(2)16-8-6-15(7-9-16)11-13(10-14)4-5-13/h12H,3-11,14H2,1-2H3.
What are the key properties of [1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine?
[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine has a molecular weight of 225.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine is sourced from PubChem (CID 115453832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).