1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde

C20H29NO2 — CID 69371311

IUPAC1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde
SMILESC1=CCC2NC3CCCCC3=CC2=C1.C=O.O=C1CCCCC1
InChIInChI=1S/C13H17N.C6H10O.CH2O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;7-6-4-2-1-3-5-6;1-2/h1,3,5,9,12-14H,2,4,6-8H2;1-5H2;1H2
InChIKeyVJUMVLPWIPVHFW-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.05
Rot. Bonds

About 1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde

1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde (PubChem CID 69371311) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde.

Molecular Properties

Compound Name1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde
PubChem CID69371311
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde
SMILESC1=CCC2NC3CCCCC3=CC2=C1.C=O.O=C1CCCCC1
InChIInChI=1S/C13H17N.C6H10O.CH2O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;7-6-4-2-1-3-5-6;1-2/h1,3,5,9,12-14H,2,4,6-8H2;1-5H2;1H2
InChIKeyVJUMVLPWIPVHFW-UHFFFAOYSA-N
XLogP4.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde?
The IUPAC name of 1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde (CID 69371311) is 1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde.
What is the SMILES notation for 1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde?
The canonical SMILES for 1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde is C1=CCC2NC3CCCCC3=CC2=C1.C=O.O=C1CCCCC1.
What is the InChIKey of 1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde?
The InChIKey is VJUMVLPWIPVHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C6H10O.CH2O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;7-6-4-2-1-3-5-6;1-2/h1,3,5,9,12-14H,2,4,6-8H2;1-5H2;1H2.
What are the key properties of 1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde?
1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde has a molecular weight of 315.46 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,10,10a-octahydroacridine;cyclohexanone;formaldehyde is sourced from PubChem (CID 69371311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).