2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol

C8H19N3O2 — CID 123457361

IUPAC2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol
SMILESNN1CCN(CC(CO)CO)CC1
InChIInChI=1S/C8H19N3O2/c9-11-3-1-10(2-4-11)5-8(6-12)7-13/h8,12-13H,1-7,9H2
InChIKeyRPLLKXXCLGYJHS-UHFFFAOYSA-N
MW189.26 g/mol
LogP-1.92
Rot. Bonds4

About 2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol

2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol (PubChem CID 123457361) has the molecular formula C8H19N3O2 and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol
PubChem CID123457361
Molecular FormulaC8H19N3O2
Molecular Weight189.26 g/mol
Exact Mass189.15
IUPAC Name2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol
SMILESNN1CCN(CC(CO)CO)CC1
InChIInChI=1S/C8H19N3O2/c9-11-3-1-10(2-4-11)5-8(6-12)7-13/h8,12-13H,1-7,9H2
InChIKeyRPLLKXXCLGYJHS-UHFFFAOYSA-N
XLogP-1.92
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylpiperazin-1-yl)methyl]propane-1,3-diol
CID 138743279
2-(aziridin-1-yl)ethane-1,1-diol
CID 19973688
3-[4-(2-hydroxypropyl)piperazin-1-yl]propane-1,2-diol
CID 139832285
4-ethylpiperazin-1-amine
CID 3015725
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
4-(iodomethyl)piperazin-1-amine
CID 163490269
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270
2-amino-3-(4-butan-2-ylpiperazin-1-yl)propan-1-ol
CID 64786472
2-(phenoxymethyl)-3-pyrrolidin-1-ylpropan-1-ol;hydrobromide
CID 67700058
2-amino-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-ol
CID 64790373
4-methoxy-2-(morpholin-4-ylmethyl)butan-1-ol
CID 117236832

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol (CID 123457361) is 2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol is NN1CCN(CC(CO)CO)CC1.
What is the InChIKey of 2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol?
The InChIKey is RPLLKXXCLGYJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2/c9-11-3-1-10(2-4-11)5-8(6-12)7-13/h8,12-13H,1-7,9H2.
What are the key properties of 2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol?
2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol has a molecular weight of 189.26 g/mol, XLogP of -1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminopiperazin-1-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 123457361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).