2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine

C20H39NO — CID 143350335

IUPAC2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine
SMILESCC.CC(C)CC(C)(C)O.CCCN(C)C1=CCC=CC=C1
InChIInChI=1S/C11H17N.C7H16O.C2H6/c1-3-10-12(2)11-8-6-4-5-7-9-11;1-6(2)5-7(3,4)8;1-2/h4-6,8-9H,3,7,10H2,1-2H3;6,8H,5H2,1-4H3;1-2H3
InChIKeyJMEQUPSWQNMWGK-UHFFFAOYSA-N
MW309.54 g/mol
LogP5.56
Rot. Bonds5

About 2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine

2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine (PubChem CID 143350335) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is 2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine
PubChem CID143350335
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC Name2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine
SMILESCC.CC(C)CC(C)(C)O.CCCN(C)C1=CCC=CC=C1
InChIInChI=1S/C11H17N.C7H16O.C2H6/c1-3-10-12(2)11-8-6-4-5-7-9-11;1-6(2)5-7(3,4)8;1-2/h4-6,8-9H,3,7,10H2,1-2H3;6,8H,5H2,1-4H3;1-2H3
InChIKeyJMEQUPSWQNMWGK-UHFFFAOYSA-N
XLogP5.56
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine (CID 143350335) is 2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine is CC.CC(C)CC(C)(C)O.CCCN(C)C1=CCC=CC=C1.
What is the InChIKey of 2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is JMEQUPSWQNMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C7H16O.C2H6/c1-3-10-12(2)11-8-6-4-5-7-9-11;1-6(2)5-7(3,4)8;1-2/h4-6,8-9H,3,7,10H2,1-2H3;6,8H,5H2,1-4H3;1-2H3.
What are the key properties of 2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine?
2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 309.54 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-2-ol;ethane;N-methyl-N-propylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143350335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).