4-(3-methyloxiran-2-yl)heptane-1,7-diamine

C10H22N2O — CID 57097644

IUPAC4-(3-methyloxiran-2-yl)heptane-1,7-diamine
SMILESCC1OC1C(CCCN)CCCN
InChIInChI=1S/C10H22N2O/c1-8-10(13-8)9(4-2-6-11)5-3-7-12/h8-10H,2-7,11-12H2,1H3
InChIKeyASDMROPNZRTKBE-UHFFFAOYSA-N
MW186.30 g/mol
LogP0.87
Rot. Bonds7

About 4-(3-methyloxiran-2-yl)heptane-1,7-diamine

4-(3-methyloxiran-2-yl)heptane-1,7-diamine (PubChem CID 57097644) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is 4-(3-methyloxiran-2-yl)heptane-1,7-diamine.

Molecular Properties

Compound Name4-(3-methyloxiran-2-yl)heptane-1,7-diamine
PubChem CID57097644
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name4-(3-methyloxiran-2-yl)heptane-1,7-diamine
SMILESCC1OC1C(CCCN)CCCN
InChIInChI=1S/C10H22N2O/c1-8-10(13-8)9(4-2-6-11)5-3-7-12/h8-10H,2-7,11-12H2,1H3
InChIKeyASDMROPNZRTKBE-UHFFFAOYSA-N
XLogP0.87
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 50.87
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-(3-methyloxiran-2-yl)heptane-1,7-diamine?
The IUPAC name of 4-(3-methyloxiran-2-yl)heptane-1,7-diamine (CID 57097644) is 4-(3-methyloxiran-2-yl)heptane-1,7-diamine.
What is the SMILES notation for 4-(3-methyloxiran-2-yl)heptane-1,7-diamine?
The canonical SMILES for 4-(3-methyloxiran-2-yl)heptane-1,7-diamine is CC1OC1C(CCCN)CCCN.
What is the InChIKey of 4-(3-methyloxiran-2-yl)heptane-1,7-diamine?
The InChIKey is ASDMROPNZRTKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O/c1-8-10(13-8)9(4-2-6-11)5-3-7-12/h8-10H,2-7,11-12H2,1H3.
What are the key properties of 4-(3-methyloxiran-2-yl)heptane-1,7-diamine?
4-(3-methyloxiran-2-yl)heptane-1,7-diamine has a molecular weight of 186.30 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyloxiran-2-yl)heptane-1,7-diamine is sourced from PubChem (CID 57097644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).