1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine

C10H22N2O2 — CID 175316710

IUPAC1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine
SMILESCCC(NC(C)N)C1(C)CCCOO1
InChIInChI=1S/C10H22N2O2/c1-4-9(12-8(2)11)10(3)6-5-7-13-14-10/h8-9,12H,4-7,11H2,1-3H3
InChIKeyXIRFHKSBAURJMV-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.16
Rot. Bonds4

About 1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine

1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine (PubChem CID 175316710) has the molecular formula C10H22N2O2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine
PubChem CID175316710
Molecular FormulaC10H22N2O2
Molecular Weight202.30 g/mol
Exact Mass202.17
IUPAC Name1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine
SMILESCCC(NC(C)N)C1(C)CCCOO1
InChIInChI=1S/C10H22N2O2/c1-4-9(12-8(2)11)10(3)6-5-7-13-14-10/h8-9,12H,4-7,11H2,1-3H3
InChIKeyXIRFHKSBAURJMV-UHFFFAOYSA-N
XLogP1.16
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine?
The IUPAC name of 1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine (CID 175316710) is 1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine.
What is the SMILES notation for 1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine?
The canonical SMILES for 1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine is CCC(NC(C)N)C1(C)CCCOO1.
What is the InChIKey of 1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine?
The InChIKey is XIRFHKSBAURJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2/c1-4-9(12-8(2)11)10(3)6-5-7-13-14-10/h8-9,12H,4-7,11H2,1-3H3.
What are the key properties of 1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine?
1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine has a molecular weight of 202.30 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[1-(3-methyldioxan-3-yl)propyl]ethane-1,1-diamine is sourced from PubChem (CID 175316710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).