2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one

C11H17NO — CID 147893069

IUPAC2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one
SMILESCCCC1=C(CN)C(=O)CC(C)=C1
InChIInChI=1S/C11H17NO/c1-3-4-9-5-8(2)6-11(13)10(9)7-12/h5H,3-4,6-7,12H2,1-2H3
InChIKeyICTOSEPZNGIJLF-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.96
Rot. Bonds3

About 2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one

2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one (PubChem CID 147893069) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one
PubChem CID147893069
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one
SMILESCCCC1=C(CN)C(=O)CC(C)=C1
InChIInChI=1S/C11H17NO/c1-3-4-9-5-8(2)6-11(13)10(9)7-12/h5H,3-4,6-7,12H2,1-2H3
InChIKeyICTOSEPZNGIJLF-UHFFFAOYSA-N
XLogP1.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one (CID 147893069) is 2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one is CCCC1=C(CN)C(=O)CC(C)=C1.
What is the InChIKey of 2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one?
The InChIKey is ICTOSEPZNGIJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-4-9-5-8(2)6-11(13)10(9)7-12/h5H,3-4,6-7,12H2,1-2H3.
What are the key properties of 2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one?
2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-methyl-3-propylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 147893069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).