N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine

C13H26N2S — CID 61011785

IUPACN-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNCC1CC2CCC(C1)N2C
InChIInChI=1S/C13H26N2S/c1-15-12-4-5-13(15)9-11(8-12)10-14-6-3-7-16-2/h11-14H,3-10H2,1-2H3
InChIKeyJFKNNLHSPVUBJV-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.20
Rot. Bonds6

About N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine

N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine (PubChem CID 61011785) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine
PubChem CID61011785
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC NameN-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNCC1CC2CCC(C1)N2C
InChIInChI=1S/C13H26N2S/c1-15-12-4-5-13(15)9-11(8-12)10-14-6-3-7-16-2/h11-14H,3-10H2,1-2H3
InChIKeyJFKNNLHSPVUBJV-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine (CID 61011785) is N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine is CSCCCNCC1CC2CCC(C1)N2C.
What is the InChIKey of N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is JFKNNLHSPVUBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-15-12-4-5-13(15)9-11(8-12)10-14-6-3-7-16-2/h11-14H,3-10H2,1-2H3.
What are the key properties of N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine?
N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 242.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 61011785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).