N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine

C11H22N2O — CID 77110218

IUPACN'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine
SMILESCN(CC=CCN)CC1CCOCC1
InChIInChI=1S/C11H22N2O/c1-13(7-3-2-6-12)10-11-4-8-14-9-5-11/h2-3,11H,4-10,12H2,1H3
InChIKeyTXRWGMDTGQJDPQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.86
Rot. Bonds5

About N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine

N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine (PubChem CID 77110218) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine
PubChem CID77110218
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC NameN'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine
SMILESCN(CC=CCN)CC1CCOCC1
InChIInChI=1S/C11H22N2O/c1-13(7-3-2-6-12)10-11-4-8-14-9-5-11/h2-3,11H,4-10,12H2,1H3
InChIKeyTXRWGMDTGQJDPQ-UHFFFAOYSA-N
XLogP0.86
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(hydrazinylmethyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 115261041
N-(bromomethyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 115262142
(2S)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine
CID 103934675
2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]piperidin-1-yl]ethanamine
CID 115214528
N-methyl-4-[[methyl(oxan-4-ylmethyl)amino]methyl]cyclohexan-1-amine
CID 115213705
N-[[3-(aminomethyl)-1,2-oxazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 63705833
N-methanidyl-N-methyl-1-(oxan-4-yl)methanamine
CID 155624811
N',2-dimethyl-N'-(oxan-4-ylmethyl)pentane-1,5-diamine
CID 82017136
1-amino-2-methyl-4-[methyl(oxan-4-ylmethyl)amino]butan-2-ol
CID 64819145
1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63727678
2-methoxy-N'-methyl-N'-(oxan-4-ylmethyl)butane-1,4-diamine
CID 103152553
N-methyl-1-(oxan-4-yl)-N-[[(2R)-piperidin-2-yl]methyl]methanamine
CID 86323616

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine?
The IUPAC name of N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine (CID 77110218) is N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine.
What is the SMILES notation for N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine?
The canonical SMILES for N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine is CN(CC=CCN)CC1CCOCC1.
What is the InChIKey of N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine?
The InChIKey is TXRWGMDTGQJDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-13(7-3-2-6-12)10-11-4-8-14-9-5-11/h2-3,11H,4-10,12H2,1H3.
What are the key properties of N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine?
N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine has a molecular weight of 198.31 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(oxan-4-ylmethyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 77110218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).