N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine

C13H28N2O — CID 63708148

IUPACN-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
SMILESCCCCNCCN(C)CC1CCCOC1
InChIInChI=1S/C13H28N2O/c1-3-4-7-14-8-9-15(2)11-13-6-5-10-16-12-13/h13-14H,3-12H2,1-2H3
InChIKeyVIHKHTHLIIZNMO-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds8

About N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine

N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine (PubChem CID 63708148) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
PubChem CID63708148
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC NameN-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
SMILESCCCCNCCN(C)CC1CCCOC1
InChIInChI=1S/C13H28N2O/c1-3-4-7-14-8-9-15(2)11-13-6-5-10-16-12-13/h13-14H,3-12H2,1-2H3
InChIKeyVIHKHTHLIIZNMO-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N'-(oxan-3-ylmethyl)-N-propylethane-1,2-diamine
CID 63726664
N'-methyl-N'-(oxan-3-ylmethyl)-N-propylpropane-1,3-diamine
CID 63726668
N'-methyl-N'-(oxan-3-ylmethyl)-N-propylbutane-1,4-diamine
CID 63705816
N-ethyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 63727001
N-butyl-N'-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
CID 62557751
N-heptan-2-yl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 63705997
N-(oxan-3-ylmethyl)butan-1-amine
CID 61020591
4-N-methyl-4-N-(oxan-3-ylmethyl)-1-N-propylpentane-1,4-diamine
CID 55225870
N'-(cyclopentylmethyl)-N'-methyl-N-propylethane-1,2-diamine
CID 62594002
N'-methyl-N'-(oxolan-2-ylmethyl)-N-pentylethane-1,2-diamine
CID 62555308
N-tert-butyl-N'-methyl-N'-(oxan-3-ylmethyl)pentane-1,5-diamine
CID 63707835
N'-methyl-N'-(oxan-3-ylmethyl)pentane-1,5-diamine
CID 63725582

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine (CID 63708148) is N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine is CCCCNCCN(C)CC1CCCOC1.
What is the InChIKey of N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is VIHKHTHLIIZNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-3-4-7-14-8-9-15(2)11-13-6-5-10-16-12-13/h13-14H,3-12H2,1-2H3.
What are the key properties of N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine?
N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 228.38 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 63708148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).