1,3-diaminopropyl formate

C4H10N2O2 — CID 58276787

IUPAC1,3-diaminopropyl formate
SMILESNCCC(N)OC=O
InChIInChI=1S/C4H10N2O2/c5-2-1-4(6)8-3-7/h3-4H,1-2,5-6H2
InChIKeyVFMXDKAIKCJZHO-UHFFFAOYSA-N
MW118.14 g/mol
LogP-1.21
Rot. Bonds4

About 1,3-diaminopropyl formate

1,3-diaminopropyl formate (PubChem CID 58276787) has the molecular formula C4H10N2O2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 1,3-diaminopropyl formate.

Molecular Properties

Compound Name1,3-diaminopropyl formate
PubChem CID58276787
Molecular FormulaC4H10N2O2
Molecular Weight118.14 g/mol
Exact Mass118.07
IUPAC Name1,3-diaminopropyl formate
SMILESNCCC(N)OC=O
InChIInChI=1S/C4H10N2O2/c5-2-1-4(6)8-3-7/h3-4H,1-2,5-6H2
InChIKeyVFMXDKAIKCJZHO-UHFFFAOYSA-N
XLogP-1.21
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diaminopropyl formate?
The IUPAC name of 1,3-diaminopropyl formate (CID 58276787) is 1,3-diaminopropyl formate.
What is the SMILES notation for 1,3-diaminopropyl formate?
The canonical SMILES for 1,3-diaminopropyl formate is NCCC(N)OC=O.
What is the InChIKey of 1,3-diaminopropyl formate?
The InChIKey is VFMXDKAIKCJZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2/c5-2-1-4(6)8-3-7/h3-4H,1-2,5-6H2.
What are the key properties of 1,3-diaminopropyl formate?
1,3-diaminopropyl formate has a molecular weight of 118.14 g/mol, XLogP of -1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminopropyl formate is sourced from PubChem (CID 58276787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).