(4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol

C9H16N2O — CID 123844544

IUPAC(4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol
SMILESC=CC(=C)N1CCNC(CO)C1
InChIInChI=1S/C9H16N2O/c1-3-8(2)11-5-4-10-9(6-11)7-12/h3,9-10,12H,1-2,4-7H2
InChIKeyLDHRPXLQCOGZBA-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.05
Rot. Bonds3

About (4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol

(4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol (PubChem CID 123844544) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol.

Molecular Properties

Compound Name(4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol
PubChem CID123844544
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol
SMILESC=CC(=C)N1CCNC(CO)C1
InChIInChI=1S/C9H16N2O/c1-3-8(2)11-5-4-10-9(6-11)7-12/h3,9-10,12H,1-2,4-7H2
InChIKeyLDHRPXLQCOGZBA-UHFFFAOYSA-N
XLogP-0.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(Hydroxymethyl)piperazin-1-yl]prop-1-en-2-ol
CID 67260912
(4-Prop-1-enylpiperazin-2-yl)methanol
CID 91002568
(1-Buta-2,3-dien-2-ylpiperazin-2-yl)methanol
CID 91463027
(2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane
CID 143061391
2-[4-[2-(Methylamino)prop-2-enyl]piperazin-1-yl]ethanol
CID 175620685
[(2S)-6,6-dimethyl-4-prop-1-en-2-ylpiperazin-2-yl]methanol
CID 178144812
(4-Prop-2-enylpiperazin-2-yl)methanol
CID 83694719
(1-Prop-2-enylpiperazin-2-yl)methanol
CID 83694721
(5-Methyl-4-prop-2-enylpiperazin-2-yl)methanol
CID 84108797
(6-Methyl-4-prop-2-enylpiperazin-2-yl)methanol
CID 84108802
(6-Methyl-1-prop-2-enylpiperazin-2-yl)methanol
CID 84108808
(5-Methyl-1-prop-2-enylpiperazin-2-yl)methanol
CID 84108810

Frequently Asked Questions

What is the IUPAC name of (4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol?
The IUPAC name of (4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol (CID 123844544) is (4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol.
What is the SMILES notation for (4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol?
The canonical SMILES for (4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol is C=CC(=C)N1CCNC(CO)C1.
What is the InChIKey of (4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol?
The InChIKey is LDHRPXLQCOGZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-8(2)11-5-4-10-9(6-11)7-12/h3,9-10,12H,1-2,4-7H2.
What are the key properties of (4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol?
(4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol has a molecular weight of 168.24 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-buta-1,3-dien-2-ylpiperazin-2-yl)methanol is sourced from PubChem (CID 123844544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).