4-(oxiran-2-yl)heptane-1,7-diamine

C9H20N2O — CID 57020491

IUPAC4-(oxiran-2-yl)heptane-1,7-diamine
SMILESNCCCC(CCCN)C1CO1
InChIInChI=1S/C9H20N2O/c10-5-1-3-8(4-2-6-11)9-7-12-9/h8-9H,1-7,10-11H2
InChIKeyFQUIIGGRLGAFCL-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.48
Rot. Bonds7

About 4-(oxiran-2-yl)heptane-1,7-diamine

4-(oxiran-2-yl)heptane-1,7-diamine (PubChem CID 57020491) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-(oxiran-2-yl)heptane-1,7-diamine.

Molecular Properties

Compound Name4-(oxiran-2-yl)heptane-1,7-diamine
PubChem CID57020491
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name4-(oxiran-2-yl)heptane-1,7-diamine
SMILESNCCCC(CCCN)C1CO1
InChIInChI=1S/C9H20N2O/c10-5-1-3-8(4-2-6-11)9-7-12-9/h8-9H,1-7,10-11H2
InChIKeyFQUIIGGRLGAFCL-UHFFFAOYSA-N
XLogP0.48
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-yl)heptane-1,7-diamine?
The IUPAC name of 4-(oxiran-2-yl)heptane-1,7-diamine (CID 57020491) is 4-(oxiran-2-yl)heptane-1,7-diamine.
What is the SMILES notation for 4-(oxiran-2-yl)heptane-1,7-diamine?
The canonical SMILES for 4-(oxiran-2-yl)heptane-1,7-diamine is NCCCC(CCCN)C1CO1.
What is the InChIKey of 4-(oxiran-2-yl)heptane-1,7-diamine?
The InChIKey is FQUIIGGRLGAFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c10-5-1-3-8(4-2-6-11)9-7-12-9/h8-9H,1-7,10-11H2.
What are the key properties of 4-(oxiran-2-yl)heptane-1,7-diamine?
4-(oxiran-2-yl)heptane-1,7-diamine has a molecular weight of 172.27 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-yl)heptane-1,7-diamine is sourced from PubChem (CID 57020491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).