N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine

C12H24N2S — CID 105364898

IUPACN-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine
SMILESCSCCCCNC1CCN2CCC1C2
InChIInChI=1S/C12H24N2S/c1-15-9-3-2-6-13-12-5-8-14-7-4-11(12)10-14/h11-13H,2-10H2,1H3
InChIKeyVLJTYJHSKKKPFF-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.81
Rot. Bonds6

About N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine

N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine (PubChem CID 105364898) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine
PubChem CID105364898
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC NameN-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine
SMILESCSCCCCNC1CCN2CCC1C2
InChIInChI=1S/C12H24N2S/c1-15-9-3-2-6-13-12-5-8-14-7-4-11(12)10-14/h11-13H,2-10H2,1H3
InChIKeyVLJTYJHSKKKPFF-UHFFFAOYSA-N
XLogP1.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-octyl-1-azabicyclo[3.2.1]octan-4-amine
CID 105364790
N-[3-(2-methylpropoxy)propyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105363775
N-(1-azabicyclo[3.2.1]octan-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 105364559
N-(4-imidazol-1-ylbutyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364522
N-(7-methyloctyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121717
trans-(1R,2R)-2-(4-methylsulfanylbutylamino)cyclohexan-1-ol
CID 102731704
N-(4-methylsulfanylbutyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 115886378
5-(1-azabicyclo[2.2.2]octan-3-ylamino)pentan-2-ol
CID 106122442
2-(1-azabicyclo[3.2.1]octan-4-ylamino)-N-propylacetamide
CID 105363868
2-methyl-N-(3-methylsulfanylpropyl)cyclopropan-1-amine
CID 62399111
N-hept-6-enyl-1-azabicyclo[2.2.2]octan-3-amine
CID 107006523
1-[4-(4-methylsulfanylbutylamino)piperidin-1-yl]ethanone
CID 115639158

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine?
The IUPAC name of N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine (CID 105364898) is N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine?
The canonical SMILES for N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine is CSCCCCNC1CCN2CCC1C2.
What is the InChIKey of N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine?
The InChIKey is VLJTYJHSKKKPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-15-9-3-2-6-13-12-5-8-14-7-4-11(12)10-14/h11-13H,2-10H2,1H3.
What are the key properties of N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine?
N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine has a molecular weight of 228.40 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-1-azabicyclo[3.2.1]octan-4-amine is sourced from PubChem (CID 105364898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).