1,4-diaminopentane-1,3-diol

C5H14N2O2 — CID 56993694

IUPAC1,4-diaminopentane-1,3-diol
SMILESCC(N)C(O)CC(N)O
InChIInChI=1S/C5H14N2O2/c1-3(6)4(8)2-5(7)9/h3-5,8-9H,2,6-7H2,1H3
InChIKeyQFEOZSWGEDHAGM-UHFFFAOYSA-N
MW134.18 g/mol
LogP-1.64
Rot. Bonds3

About 1,4-diaminopentane-1,3-diol

1,4-diaminopentane-1,3-diol (PubChem CID 56993694) has the molecular formula C5H14N2O2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 1,4-diaminopentane-1,3-diol.

Molecular Properties

Compound Name1,4-diaminopentane-1,3-diol
PubChem CID56993694
Molecular FormulaC5H14N2O2
Molecular Weight134.18 g/mol
Exact Mass134.11
IUPAC Name1,4-diaminopentane-1,3-diol
SMILESCC(N)C(O)CC(N)O
InChIInChI=1S/C5H14N2O2/c1-3(6)4(8)2-5(7)9/h3-5,8-9H,2,6-7H2,1H3
InChIKeyQFEOZSWGEDHAGM-UHFFFAOYSA-N
XLogP-1.64
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-aminohexane-1,3-diol
CID 44308804
(2S,3R)-2-aminopentane-1,3-diol
CID 44561573
2-Amino-2-hydroxyethylpropane-1,3-diol
CID 20077697
2,5-Diaminopentane-1,3-diol
CID 57025699
1,4-Diamino-4-methylpentane-1,3-diol
CID 57309886
(2R,3S,4R,5R)-5-aminohexane-2,3,4-triol
CID 91521041
4-Aminohexane-1,3-diol
CID 17847736
2-Aminopentane-1,4-diol
CID 18695074
2-Aminohexane-1,3,5-triol
CID 18793203
2-Aminopentane-1,3-diol
CID 19368217
4-Aminohexane-1,2,3-triol
CID 21192261
1-Aminopentane-1,3-diol
CID 21511577

Frequently Asked Questions

What is the IUPAC name of 1,4-diaminopentane-1,3-diol?
The IUPAC name of 1,4-diaminopentane-1,3-diol (CID 56993694) is 1,4-diaminopentane-1,3-diol.
What is the SMILES notation for 1,4-diaminopentane-1,3-diol?
The canonical SMILES for 1,4-diaminopentane-1,3-diol is CC(N)C(O)CC(N)O.
What is the InChIKey of 1,4-diaminopentane-1,3-diol?
The InChIKey is QFEOZSWGEDHAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O2/c1-3(6)4(8)2-5(7)9/h3-5,8-9H,2,6-7H2,1H3.
What are the key properties of 1,4-diaminopentane-1,3-diol?
1,4-diaminopentane-1,3-diol has a molecular weight of 134.18 g/mol, XLogP of -1.64, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminopentane-1,3-diol is sourced from PubChem (CID 56993694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).