(2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide

C13H22N2O — CID 138709736

IUPAC(2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide
SMILESCN[C@H](C(N)=O)C(C)(C)C1=CCC(C)C=C1
InChIInChI=1S/C13H22N2O/c1-9-5-7-10(8-6-9)13(2,3)11(15-4)12(14)16/h5,7-9,11,15H,6H2,1-4H3,(H2,14,16)/t9?,11-/m1/s1
InChIKeyXVOHJLBWMXDGIW-HCCKASOXSA-N
MW222.33 g/mol
LogP1.61
Rot. Bonds4

About (2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide

(2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide (PubChem CID 138709736) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide
PubChem CID138709736
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide
SMILESCN[C@H](C(N)=O)C(C)(C)C1=CCC(C)C=C1
InChIInChI=1S/C13H22N2O/c1-9-5-7-10(8-6-9)13(2,3)11(15-4)12(14)16/h5,7-9,11,15H,6H2,1-4H3,(H2,14,16)/t9?,11-/m1/s1
InChIKeyXVOHJLBWMXDGIW-HCCKASOXSA-N
XLogP1.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide?
The IUPAC name of (2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide (CID 138709736) is (2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide.
What is the SMILES notation for (2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide?
The canonical SMILES for (2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide is CN[C@H](C(N)=O)C(C)(C)C1=CCC(C)C=C1.
What is the InChIKey of (2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide?
The InChIKey is XVOHJLBWMXDGIW-HCCKASOXSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9-5-7-10(8-6-9)13(2,3)11(15-4)12(14)16/h5,7-9,11,15H,6H2,1-4H3,(H2,14,16)/t9?,11-/m1/s1.
What are the key properties of (2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide?
(2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide has a molecular weight of 222.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(methylamino)-3-(4-methylcyclohexa-1,5-dien-1-yl)butanamide is sourced from PubChem (CID 138709736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).