ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline

C14H27N — CID 91492234

IUPACethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline
SMILESCC.CC.CC1=NCC2=C(CCCC2)C1
InChIInChI=1S/C10H15N.2C2H6/c1-8-6-9-4-2-3-5-10(9)7-11-8;2*1-2/h2-7H2,1H3;2*1-2H3
InChIKeyVKKFLWHOJVMJHX-UHFFFAOYSA-N
MW209.38 g/mol
LogP4.77
Rot. Bonds

About ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline

ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline (PubChem CID 91492234) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline.

Molecular Properties

Compound Nameethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline
PubChem CID91492234
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Nameethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline
SMILESCC.CC.CC1=NCC2=C(CCCC2)C1
InChIInChI=1S/C10H15N.2C2H6/c1-8-6-9-4-2-3-5-10(9)7-11-8;2*1-2/h2-7H2,1H3;2*1-2H3
InChIKeyVKKFLWHOJVMJHX-UHFFFAOYSA-N
XLogP4.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Azabicyclohexene
CID 67825525
2,3,4,6,7,8-Hexahydroquinoline
CID 10986285
3-Methyl-1,4,5,6,7,8-hexahydroisoquinoline
CID 23558738
3-methyl-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyridine
CID 23558740
3-Butyl-6-methyl-2,5-dihydropyridine
CID 57086307
2,5,7,8-tetramethyl-6-methylidene-3,4-dihydro-2H-quinoline
CID 68030461
1,4,5,6,7,8-Hexahydroisoquinoline
CID 90733336
ethane;3-methyl-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyridine
CID 90760061
5,10-Dimethyl-2,3,4,7,8,9-hexahydropyrido[2,3-g]quinoline
CID 122416984
4-methyl-3,5,6,7-tetrahydro-2H-indole
CID 123665372
N-(cyclohexen-1-ylmethyl)propan-2-imine
CID 131972032
Ethane;3,4,5,6,7,8-hexahydroquinoline
CID 142548961

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline?
The IUPAC name of ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline (CID 91492234) is ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline.
What is the SMILES notation for ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline?
The canonical SMILES for ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline is CC.CC.CC1=NCC2=C(CCCC2)C1.
What is the InChIKey of ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline?
The InChIKey is VKKFLWHOJVMJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.2C2H6/c1-8-6-9-4-2-3-5-10(9)7-11-8;2*1-2/h2-7H2,1H3;2*1-2H3.
What are the key properties of ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline?
ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline has a molecular weight of 209.38 g/mol, XLogP of 4.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1,4,5,6,7,8-hexahydroisoquinoline is sourced from PubChem (CID 91492234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).