2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one

C14H27NO — CID 62613019

IUPAC2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one
SMILESCCC(C)CN(C)CC1CCCCCC1=O
InChIInChI=1S/C14H27NO/c1-4-12(2)10-15(3)11-13-8-6-5-7-9-14(13)16/h12-13H,4-11H2,1-3H3
InChIKeyMETDYPZLICLIRP-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.11
Rot. Bonds5

About 2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one

2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one (PubChem CID 62613019) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one
PubChem CID62613019
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one
SMILESCCC(C)CN(C)CC1CCCCCC1=O
InChIInChI=1S/C14H27NO/c1-4-12(2)10-15(3)11-13-8-6-5-7-9-14(13)16/h12-13H,4-11H2,1-3H3
InChIKeyMETDYPZLICLIRP-UHFFFAOYSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one?
The IUPAC name of 2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one (CID 62613019) is 2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one?
The canonical SMILES for 2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one is CCC(C)CN(C)CC1CCCCCC1=O.
What is the InChIKey of 2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one?
The InChIKey is METDYPZLICLIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-4-12(2)10-15(3)11-13-8-6-5-7-9-14(13)16/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one?
2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one has a molecular weight of 225.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-methylbutyl)amino]methyl]cycloheptan-1-one is sourced from PubChem (CID 62613019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).