3-[4-(3-methylbutyl)piperazin-1-yl]propanal

C12H24N2O — CID 164535551

IUPAC3-[4-(3-methylbutyl)piperazin-1-yl]propanal
SMILESCC(C)CCN1CCN(CCC=O)CC1
InChIInChI=1S/C12H24N2O/c1-12(2)4-6-14-9-7-13(8-10-14)5-3-11-15/h11-12H,3-10H2,1-2H3
InChIKeySFJNSOZWYCWZGL-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.24
Rot. Bonds6

About 3-[4-(3-methylbutyl)piperazin-1-yl]propanal

3-[4-(3-methylbutyl)piperazin-1-yl]propanal (PubChem CID 164535551) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 3-[4-(3-methylbutyl)piperazin-1-yl]propanal.

Molecular Properties

Compound Name3-[4-(3-methylbutyl)piperazin-1-yl]propanal
PubChem CID164535551
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name3-[4-(3-methylbutyl)piperazin-1-yl]propanal
SMILESCC(C)CCN1CCN(CCC=O)CC1
InChIInChI=1S/C12H24N2O/c1-12(2)4-6-14-9-7-13(8-10-14)5-3-11-15/h11-12H,3-10H2,1-2H3
InChIKeySFJNSOZWYCWZGL-UHFFFAOYSA-N
XLogP1.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-oxopropyl)piperazin-1-yl]propanal
CID 137349424
1-iodo-4-(3-methylbutyl)piperazine
CID 166948884
methane;1-(3-methylbutyl)pyrrolidine
CID 143832561
ethane;4-(3-methylbutyl)thiomorpholine
CID 163260458
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
(2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol
CID 58721634
N,N-dimethyl-2-[4-(3-methylbutyl)piperazin-1-yl]ethanamine
CID 164595282
3-(4-cyclopropylpiperazin-1-yl)propanal
CID 63039588
6-[4-(3-methylbutyl)piperidin-1-yl]hexanal
CID 164535749
3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal
CID 150204352
methane;4-methylpentanal
CID 87157049
2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60808366

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutyl)piperazin-1-yl]propanal?
The IUPAC name of 3-[4-(3-methylbutyl)piperazin-1-yl]propanal (CID 164535551) is 3-[4-(3-methylbutyl)piperazin-1-yl]propanal.
What is the SMILES notation for 3-[4-(3-methylbutyl)piperazin-1-yl]propanal?
The canonical SMILES for 3-[4-(3-methylbutyl)piperazin-1-yl]propanal is CC(C)CCN1CCN(CCC=O)CC1.
What is the InChIKey of 3-[4-(3-methylbutyl)piperazin-1-yl]propanal?
The InChIKey is SFJNSOZWYCWZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-12(2)4-6-14-9-7-13(8-10-14)5-3-11-15/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-[4-(3-methylbutyl)piperazin-1-yl]propanal?
3-[4-(3-methylbutyl)piperazin-1-yl]propanal has a molecular weight of 212.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutyl)piperazin-1-yl]propanal is sourced from PubChem (CID 164535551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).