N-methyl-N'-(oxan-4-yl)propane-1,3-diamine

C9H20N2O — CID 115197749

IUPACN-methyl-N'-(oxan-4-yl)propane-1,3-diamine
SMILESCNCCCNC1CCOCC1
InChIInChI=1S/C9H20N2O/c1-10-5-2-6-11-9-3-7-12-8-4-9/h9-11H,2-8H2,1H3
InChIKeyMXCLSZSRTVOQQB-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.36
Rot. Bonds5

About N-methyl-N'-(oxan-4-yl)propane-1,3-diamine

N-methyl-N'-(oxan-4-yl)propane-1,3-diamine (PubChem CID 115197749) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is N-methyl-N'-(oxan-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-(oxan-4-yl)propane-1,3-diamine
PubChem CID115197749
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC NameN-methyl-N'-(oxan-4-yl)propane-1,3-diamine
SMILESCNCCCNC1CCOCC1
InChIInChI=1S/C9H20N2O/c1-10-5-2-6-11-9-3-7-12-8-4-9/h9-11H,2-8H2,1H3
InChIKeyMXCLSZSRTVOQQB-UHFFFAOYSA-N
XLogP0.36
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(oxan-4-yl)propane-1,3-diamine?
The IUPAC name of N-methyl-N'-(oxan-4-yl)propane-1,3-diamine (CID 115197749) is N-methyl-N'-(oxan-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-(oxan-4-yl)propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-(oxan-4-yl)propane-1,3-diamine is CNCCCNC1CCOCC1.
What is the InChIKey of N-methyl-N'-(oxan-4-yl)propane-1,3-diamine?
The InChIKey is MXCLSZSRTVOQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-10-5-2-6-11-9-3-7-12-8-4-9/h9-11H,2-8H2,1H3.
What are the key properties of N-methyl-N'-(oxan-4-yl)propane-1,3-diamine?
N-methyl-N'-(oxan-4-yl)propane-1,3-diamine has a molecular weight of 172.27 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(oxan-4-yl)propane-1,3-diamine is sourced from PubChem (CID 115197749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).