ethane;1,3,3-trimethyl-4H-isoquinoline

C14H21N — CID 91378568

IUPACethane;1,3,3-trimethyl-4H-isoquinoline
SMILESCC.CC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C12H15N.C2H6/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;1-2/h4-7H,8H2,1-3H3;1-2H3
InChIKeyHAIIWBAVNILVRR-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.86
Rot. Bonds

About ethane;1,3,3-trimethyl-4H-isoquinoline

ethane;1,3,3-trimethyl-4H-isoquinoline (PubChem CID 91378568) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is ethane;1,3,3-trimethyl-4H-isoquinoline.

Molecular Properties

Compound Nameethane;1,3,3-trimethyl-4H-isoquinoline
PubChem CID91378568
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Nameethane;1,3,3-trimethyl-4H-isoquinoline
SMILESCC.CC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C12H15N.C2H6/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;1-2/h4-7H,8H2,1-3H3;1-2H3
InChIKeyHAIIWBAVNILVRR-UHFFFAOYSA-N
XLogP3.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1,3,3-trimethyl-4H-isoquinoline?
The IUPAC name of ethane;1,3,3-trimethyl-4H-isoquinoline (CID 91378568) is ethane;1,3,3-trimethyl-4H-isoquinoline.
What is the SMILES notation for ethane;1,3,3-trimethyl-4H-isoquinoline?
The canonical SMILES for ethane;1,3,3-trimethyl-4H-isoquinoline is CC.CC1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of ethane;1,3,3-trimethyl-4H-isoquinoline?
The InChIKey is HAIIWBAVNILVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C2H6/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;1-2/h4-7H,8H2,1-3H3;1-2H3.
What are the key properties of ethane;1,3,3-trimethyl-4H-isoquinoline?
ethane;1,3,3-trimethyl-4H-isoquinoline has a molecular weight of 203.33 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,3-trimethyl-4H-isoquinoline is sourced from PubChem (CID 91378568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).