1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone

C18H28N2O — CID 91304220

IUPAC1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cccc(CCCCCC(C)(C)N)c2C1
InChIInChI=1S/C18H28N2O/c1-14(21)20-12-16-10-7-9-15(17(16)13-20)8-5-4-6-11-18(2,3)19/h7,9-10H,4-6,8,11-13,19H2,1-3H3
InChIKeyALDWIYVCQDTCLG-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.39
Rot. Bonds6

About 1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone

1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 91304220) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID91304220
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cccc(CCCCCC(C)(C)N)c2C1
InChIInChI=1S/C18H28N2O/c1-14(21)20-12-16-10-7-9-15(17(16)13-20)8-5-4-6-11-18(2,3)19/h7,9-10H,4-6,8,11-13,19H2,1-3H3
InChIKeyALDWIYVCQDTCLG-UHFFFAOYSA-N
XLogP3.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone (CID 91304220) is 1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2cccc(CCCCCC(C)(C)N)c2C1.
What is the InChIKey of 1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is ALDWIYVCQDTCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14(21)20-12-16-10-7-9-15(17(16)13-20)8-5-4-6-11-18(2,3)19/h7,9-10H,4-6,8,11-13,19H2,1-3H3.
What are the key properties of 1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone?
1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 288.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-6-methylheptyl)-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 91304220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).