ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline

C14H19N — CID 172600376

IUPACethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC.CC#Cc1ccc2c(c1)CCNC2
InChIInChI=1S/C12H13N.C2H6/c1-2-3-10-4-5-12-9-13-7-6-11(12)8-10;1-2/h4-5,8,13H,6-7,9H2,1H3;1-2H3
InChIKeyFCVOLPVVXMHYFT-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.73
Rot. Bonds

About ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline

ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 172600376) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Nameethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID172600376
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Nameethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC.CC#Cc1ccc2c(c1)CCNC2
InChIInChI=1S/C12H13N.C2H6/c1-2-3-10-4-5-12-9-13-7-6-11(12)8-10;1-2/h4-5,8,13H,6-7,9H2,1H3;1-2H3
InChIKeyFCVOLPVVXMHYFT-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline (CID 172600376) is ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline is CC.CC#Cc1ccc2c(c1)CCNC2.
What is the InChIKey of ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FCVOLPVVXMHYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C2H6/c1-2-3-10-4-5-12-9-13-7-6-11(12)8-10;1-2/h4-5,8,13H,6-7,9H2,1H3;1-2H3.
What are the key properties of ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline?
ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 201.31 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 172600376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).