3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C19H31NO2 — CID 3715930

IUPAC3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCCCCNCC1C(=O)OC2CC3(C)CCCC(C)C3=CC21
InChIInChI=1S/C19H31NO2/c1-4-5-9-20-12-15-14-10-16-13(2)7-6-8-19(16,3)11-17(14)22-18(15)21/h10,13-15,17,20H,4-9,11-12H2,1-3H3
InChIKeyBVBAULRKXUPBJA-UHFFFAOYSA-N
MW305.46 g/mol
LogP3.69
Rot. Bonds5

About 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3715930) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3715930
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCCCCNCC1C(=O)OC2CC3(C)CCCC(C)C3=CC21
InChIInChI=1S/C19H31NO2/c1-4-5-9-20-12-15-14-10-16-13(2)7-6-8-19(16,3)11-17(14)22-18(15)21/h10,13-15,17,20H,4-9,11-12H2,1-3H3
InChIKeyBVBAULRKXUPBJA-UHFFFAOYSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3R,3aR,5S,8aR,9aR)-3-(diethylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 9995281
(3S,3aR,5S,8aR,9aR)-3-(((2-(diethylamino)ethyl)amino)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16397016
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-((3,3,5-trimethylazepan-1-yl)methyl)-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16395655
(3S,3aR,8aR,9aR)-3-((isobutylamino)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397078
(3S,3aR,8aR,9aR)-3-((sec-butylamino)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397103
(3S,3aR,5S,8aR,9aR)-3-(azepan-1-ylmethyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16403658
(3R,3aR,5S,8aR,9aR)-3-[(dimethylamino)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 44357185
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(piperidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 44357285
(3R,3aR,4aS,8aR,9aR)-8a-methyl-3-(methylaminomethyl)-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 44357216
ethyl 1-[[(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidine-4-carboxylate
CID 25576870
5,8a-Dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3261048
3-[(1,5-Dimethyl-hexylamino)-methyl]-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-naphtho[2,3-b]furan-2-one
CID 3279508

Frequently Asked Questions

What is the IUPAC name of 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3715930) is 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CCCCNCC1C(=O)OC2CC3(C)CCCC(C)C3=CC21.
What is the InChIKey of 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is BVBAULRKXUPBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-4-5-9-20-12-15-14-10-16-13(2)7-6-8-19(16,3)11-17(14)22-18(15)21/h10,13-15,17,20H,4-9,11-12H2,1-3H3.
What are the key properties of 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 305.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3715930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).