N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine

C9H15N — CID 66696100

IUPACN-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine
SMILESCNC1CCC2=CCCC21
InChIInChI=1S/C9H15N/c1-10-9-6-5-7-3-2-4-8(7)9/h3,8-10H,2,4-6H2,1H3
InChIKeyJLSCRQPJFXCCLF-UHFFFAOYSA-N
MW137.23 g/mol
LogP1.70
Rot. Bonds1

About N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine

N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine (PubChem CID 66696100) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine.

Molecular Properties

Compound NameN-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine
PubChem CID66696100
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC NameN-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine
SMILESCNC1CCC2=CCCC21
InChIInChI=1S/C9H15N/c1-10-9-6-5-7-3-2-4-8(7)9/h3,8-10H,2,4-6H2,1H3
InChIKeyJLSCRQPJFXCCLF-UHFFFAOYSA-N
XLogP1.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine?
The IUPAC name of N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine (CID 66696100) is N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine.
What is the SMILES notation for N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine?
The canonical SMILES for N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine is CNC1CCC2=CCCC21.
What is the InChIKey of N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine?
The InChIKey is JLSCRQPJFXCCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-10-9-6-5-7-3-2-4-8(7)9/h3,8-10H,2,4-6H2,1H3.
What are the key properties of N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine?
N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine has a molecular weight of 137.23 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine is sourced from PubChem (CID 66696100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).