3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile

C13H24N2O — CID 115254595

IUPAC3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile
SMILESCC(C)C(C#N)CN(C)CC1CCOCC1
InChIInChI=1S/C13H24N2O/c1-11(2)13(8-14)10-15(3)9-12-4-6-16-7-5-12/h11-13H,4-7,9-10H2,1-3H3
InChIKeyFHRBXHYJCXUUPS-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.14
Rot. Bonds5

About 3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile

3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile (PubChem CID 115254595) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile
PubChem CID115254595
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile
SMILESCC(C)C(C#N)CN(C)CC1CCOCC1
InChIInChI=1S/C13H24N2O/c1-11(2)13(8-14)10-15(3)9-12-4-6-16-7-5-12/h11-13H,4-7,9-10H2,1-3H3
InChIKeyFHRBXHYJCXUUPS-UHFFFAOYSA-N
XLogP2.14
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine
CID 103934675
3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butan-1-ol
CID 115252169
1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63727678
1-[methyl(oxan-4-ylmethyl)amino]butan-2-ol
CID 63713835
1-N,3-dimethyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine
CID 63707559
methyl 2-methyl-3-[methyl(oxan-4-ylmethyl)amino]propanoate
CID 62386645
2-[[2-cyclohexylethyl(methyl)amino]methyl]-3-methylbutanenitrile
CID 115254710
1-cyclopentyl-2-[methyl(oxan-4-ylmethyl)amino]ethanol
CID 104752909
N-(bromomethyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 115262142
1-N-methyl-1-N-(oxolan-3-ylmethyl)propane-1,2-diamine
CID 63760483
3-methoxy-1-N,3-dimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 114228516
2-(methylamino)-3-[methyl(oxan-4-ylmethyl)amino]propanoic acid
CID 63711106

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile (CID 115254595) is 3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile is CC(C)C(C#N)CN(C)CC1CCOCC1.
What is the InChIKey of 3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile?
The InChIKey is FHRBXHYJCXUUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-11(2)13(8-14)10-15(3)9-12-4-6-16-7-5-12/h11-13H,4-7,9-10H2,1-3H3.
What are the key properties of 3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile?
3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile has a molecular weight of 224.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile is sourced from PubChem (CID 115254595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).