N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide

C13H24N2O — CID 115267741

IUPACN-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CC2CC(N)CC2C1
InChIInChI=1S/C13H24N2O/c1-8(2)3-13(16)15-12-6-9-4-11(14)5-10(9)7-12/h8-12H,3-7,14H2,1-2H3,(H,15,16)
InChIKeyMFLPNYFTCHJTQG-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.66
Rot. Bonds3

About N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide

N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide (PubChem CID 115267741) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide
PubChem CID115267741
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC NameN-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CC2CC(N)CC2C1
InChIInChI=1S/C13H24N2O/c1-8(2)3-13(16)15-12-6-9-4-11(14)5-10(9)7-12/h8-12H,3-7,14H2,1-2H3,(H,15,16)
InChIKeyMFLPNYFTCHJTQG-UHFFFAOYSA-N
XLogP1.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbutanamide;hydrochloride
CID 119457462
N-cyclohexyl-3-methylbutanamide;methane
CID 161464891
N-(2-adamantyl)-3-methylbutanamide
CID 959856
3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)butanamide
CID 110736478
N-(3-azabicyclo[3.1.1]heptan-6-yl)-3-methylbutanamide
CID 131198216
3-methyl-N-[(3R)-oxolan-3-yl]butanamide
CID 176873242
N-(3-aminocyclobutyl)-2-(4-methylphenyl)acetamide
CID 43594870
N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)cyclobutanecarboxamide
CID 115267769
2-methylpropyl 4-(3-methylbutanoylamino)piperidine-1-carboxylate
CID 108559419
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-aminobutanamide;hydrochloride
CID 119806159
(2S)-2-amino-N-(3-bicyclo[3.1.0]hexanyl)-3-methylbutanamide
CID 131001553
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-methylbutanamide
CID 110822230

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide?
The IUPAC name of N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide (CID 115267741) is N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide?
The canonical SMILES for N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide is CC(C)CC(=O)NC1CC2CC(N)CC2C1.
What is the InChIKey of N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide?
The InChIKey is MFLPNYFTCHJTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-8(2)3-13(16)15-12-6-9-4-11(14)5-10(9)7-12/h8-12H,3-7,14H2,1-2H3,(H,15,16).
What are the key properties of N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide?
N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide has a molecular weight of 224.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-methylbutanamide is sourced from PubChem (CID 115267741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).