N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine

C13H28N2O — CID 43403647

IUPACN',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine
SMILESCCN(CC)CCCNCC1CCCCO1
InChIInChI=1S/C13H28N2O/c1-3-15(4-2)10-7-9-14-12-13-8-5-6-11-16-13/h13-14H,3-12H2,1-2H3
InChIKeyBMBUABMKUPTGDJ-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.88
Rot. Bonds8

About N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine

N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine (PubChem CID 43403647) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine
PubChem CID43403647
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC NameN',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine
SMILESCCN(CC)CCCNCC1CCCCO1
InChIInChI=1S/C13H28N2O/c1-3-15(4-2)10-7-9-14-12-13-8-5-6-11-16-13/h13-14H,3-12H2,1-2H3
InChIKeyBMBUABMKUPTGDJ-UHFFFAOYSA-N
XLogP1.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 43167826
CID 43167826
CID 43196802
CID 43196802
CID 43346288
CID 43346288
CID 12700142
CID 12700142
CID 66882659
CID 66882659
CID 60076853
CID 60076853
CID 239652
CID 239652
CID 55089574
CID 55089574
CID 61431745
CID 61431745
CID 79092486
CID 79092486
CID 79093073
CID 79093073
CID 79093176
CID 79093176

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine (CID 43403647) is N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine is CCN(CC)CCCNCC1CCCCO1.
What is the InChIKey of N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine?
The InChIKey is BMBUABMKUPTGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-3-15(4-2)10-7-9-14-12-13-8-5-6-11-16-13/h13-14H,3-12H2,1-2H3.
What are the key properties of N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine?
N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine has a molecular weight of 228.38 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(oxan-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 43403647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).