1-aminopentane-1,4-diol

C5H13NO2 — CID 57085182

IUPAC1-aminopentane-1,4-diol
SMILESCC(O)CCC(N)O
InChIInChI=1S/C5H13NO2/c1-4(7)2-3-5(6)8/h4-5,7-8H,2-3,6H2,1H3
InChIKeyOCPNGEQDRYZCTG-UHFFFAOYSA-N
MW119.16 g/mol
LogP-0.58
Rot. Bonds3

About 1-aminopentane-1,4-diol

1-aminopentane-1,4-diol (PubChem CID 57085182) has the molecular formula C5H13NO2 and a molecular weight of 119.16 g/mol. Its IUPAC name is 1-aminopentane-1,4-diol.

Molecular Properties

Compound Name1-aminopentane-1,4-diol
PubChem CID57085182
Molecular FormulaC5H13NO2
Molecular Weight119.16 g/mol
Exact Mass119.09
IUPAC Name1-aminopentane-1,4-diol
SMILESCC(O)CCC(N)O
InChIInChI=1S/C5H13NO2/c1-4(7)2-3-5(6)8/h4-5,7-8H,2-3,6H2,1H3
InChIKeyOCPNGEQDRYZCTG-UHFFFAOYSA-N
XLogP-0.58
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-aminopentane-1,4-diol?
The IUPAC name of 1-aminopentane-1,4-diol (CID 57085182) is 1-aminopentane-1,4-diol.
What is the SMILES notation for 1-aminopentane-1,4-diol?
The canonical SMILES for 1-aminopentane-1,4-diol is CC(O)CCC(N)O.
What is the InChIKey of 1-aminopentane-1,4-diol?
The InChIKey is OCPNGEQDRYZCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2/c1-4(7)2-3-5(6)8/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 1-aminopentane-1,4-diol?
1-aminopentane-1,4-diol has a molecular weight of 119.16 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopentane-1,4-diol is sourced from PubChem (CID 57085182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).