1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one

C16H24N2O — CID 82175296

IUPAC1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(C(N)C(C)CC)cc2C1
InChIInChI=1S/C16H24N2O/c1-4-11(3)16(17)12-6-7-13-9-18(15(19)5-2)10-14(13)8-12/h6-8,11,16H,4-5,9-10,17H2,1-3H3
InChIKeyJOUZIKJBPHRNLS-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.98
Rot. Bonds4

About 1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one

1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one (PubChem CID 82175296) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one
PubChem CID82175296
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(C(N)C(C)CC)cc2C1
InChIInChI=1S/C16H24N2O/c1-4-11(3)16(17)12-6-7-13-9-18(15(19)5-2)10-14(13)8-12/h6-8,11,16H,4-5,9-10,17H2,1-3H3
InChIKeyJOUZIKJBPHRNLS-UHFFFAOYSA-N
XLogP2.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The IUPAC name of 1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one (CID 82175296) is 1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one is CCC(=O)N1Cc2ccc(C(N)C(C)CC)cc2C1.
What is the InChIKey of 1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The InChIKey is JOUZIKJBPHRNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-4-11(3)16(17)12-6-7-13-9-18(15(19)5-2)10-14(13)8-12/h6-8,11,16H,4-5,9-10,17H2,1-3H3.
What are the key properties of 1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 82175296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).