1,2-diaminopentane-1,3,5-triol

C5H14N2O3 — CID 57298099

IUPAC1,2-diaminopentane-1,3,5-triol
SMILESNC(O)C(N)C(O)CCO
InChIInChI=1S/C5H14N2O3/c6-4(5(7)10)3(9)1-2-8/h3-5,8-10H,1-2,6-7H2
InChIKeyJMAKRWGLNUBKDF-UHFFFAOYSA-N
MW150.18 g/mol
LogP-2.67
Rot. Bonds4

About 1,2-diaminopentane-1,3,5-triol

1,2-diaminopentane-1,3,5-triol (PubChem CID 57298099) has the molecular formula C5H14N2O3 and a molecular weight of 150.18 g/mol. Its IUPAC name is 1,2-diaminopentane-1,3,5-triol.

Molecular Properties

Compound Name1,2-diaminopentane-1,3,5-triol
PubChem CID57298099
Molecular FormulaC5H14N2O3
Molecular Weight150.18 g/mol
Exact Mass150.10
IUPAC Name1,2-diaminopentane-1,3,5-triol
SMILESNC(O)C(N)C(O)CCO
InChIInChI=1S/C5H14N2O3/c6-4(5(7)10)3(9)1-2-8/h3-5,8-10H,1-2,6-7H2
InChIKeyJMAKRWGLNUBKDF-UHFFFAOYSA-N
XLogP-2.67
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 5-2.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Amino-2-hydroxyethylpropane-1,3-diol
CID 20077697
1,4-Diaminopentane-1,3-diol
CID 56993694
2,5-Diaminopentane-1,3-diol
CID 57025699
2,3-Diamino-2,3-dideoxyxylitol
CID 15734892
2,3-Diaminopentane-1,5-diol
CID 20156125
1,2-Diaminocyclobutane-1,3-diol
CID 20449034
4,5-Diaminopentane-1,2-diol
CID 22734854
1,5-Diaminopentane-1,3,4-triol
CID 53805049
3,4-diamino-2,3,4-trideoxy-D-erythro-pentitol
CID 55283956
3,5-Diaminopentane-1,4-diol
CID 57039241
1,3-Diaminopentane-1,4-diol
CID 57041337
1,2-Diaminopentane-1,3-diol
CID 57066183

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminopentane-1,3,5-triol?
The IUPAC name of 1,2-diaminopentane-1,3,5-triol (CID 57298099) is 1,2-diaminopentane-1,3,5-triol.
What is the SMILES notation for 1,2-diaminopentane-1,3,5-triol?
The canonical SMILES for 1,2-diaminopentane-1,3,5-triol is NC(O)C(N)C(O)CCO.
What is the InChIKey of 1,2-diaminopentane-1,3,5-triol?
The InChIKey is JMAKRWGLNUBKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O3/c6-4(5(7)10)3(9)1-2-8/h3-5,8-10H,1-2,6-7H2.
What are the key properties of 1,2-diaminopentane-1,3,5-triol?
1,2-diaminopentane-1,3,5-triol has a molecular weight of 150.18 g/mol, XLogP of -2.67, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminopentane-1,3,5-triol is sourced from PubChem (CID 57298099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).