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

C18H26N2O — CID 82175305

IUPAC1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(C(N)C3CCCCC3)cc2C1
InChIInChI=1S/C18H26N2O/c1-2-17(21)20-11-15-9-8-14(10-16(15)12-20)18(19)13-6-4-3-5-7-13/h8-10,13,18H,2-7,11-12,19H2,1H3
InChIKeyNDWNRWFWFRSPRC-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.52
Rot. Bonds3

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

1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one (PubChem CID 82175305) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
PubChem CID82175305
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(C(N)C3CCCCC3)cc2C1
InChIInChI=1S/C18H26N2O/c1-2-17(21)20-11-15-9-8-14(10-16(15)12-20)18(19)13-6-4-3-5-7-13/h8-10,13,18H,2-7,11-12,19H2,1H3
InChIKeyNDWNRWFWFRSPRC-UHFFFAOYSA-N
XLogP3.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The IUPAC name of 1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one (CID 82175305) is 1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one is CCC(=O)N1Cc2ccc(C(N)C3CCCCC3)cc2C1.
What is the InChIKey of 1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The InChIKey is NDWNRWFWFRSPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-17(21)20-11-15-9-8-14(10-16(15)12-20)18(19)13-6-4-3-5-7-13/h8-10,13,18H,2-7,11-12,19H2,1H3.
What are the key properties of 1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one has a molecular weight of 286.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 82175305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).