4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride

C19H31ClN2O2 — CID 68544326

IUPAC4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride
SMILESCCNCCCCN1CCc2cc(OC)c(OC)c3c2C1CC3.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-4-20-10-5-6-11-21-12-9-14-13-17(22-2)19(23-3)15-7-8-16(21)18(14)15;/h13,16,20H,4-12H2,1-3H3;1H
InChIKeyDTDOBTIRCDCGBT-UHFFFAOYSA-N
MW354.92 g/mol
LogP3.36
Rot. Bonds8

About 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride

4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride (PubChem CID 68544326) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride
PubChem CID68544326
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Name4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride
SMILESCCNCCCCN1CCc2cc(OC)c(OC)c3c2C1CC3.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-4-20-10-5-6-11-21-12-9-14-13-17(22-2)19(23-3)15-7-8-16(21)18(14)15;/h13,16,20H,4-12H2,1-3H3;1H
InChIKeyDTDOBTIRCDCGBT-UHFFFAOYSA-N
XLogP3.36
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride with MolForge

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Related Compounds

N-[4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 67359193
2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
CID 67359417
2-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
CID 67358248
3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide
CID 11684822
2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide
CID 68974231
3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride
CID 161050282
ethyl (12S)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene-13-carboxylate
CID 56663135
[(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl] N-methylcarbamate
CID 25166005
1,2,8-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21447064
(18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-13-yl)methanol
CID 163128213
(5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate
CID 45117773
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-heptylacetamide
CID 73356769

Frequently Asked Questions

What is the IUPAC name of 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride?
The IUPAC name of 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride (CID 68544326) is 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride is CCNCCCCN1CCc2cc(OC)c(OC)c3c2C1CC3.Cl.
What is the InChIKey of 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride?
The InChIKey is DTDOBTIRCDCGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2.ClH/c1-4-20-10-5-6-11-21-12-9-14-13-17(22-2)19(23-3)15-7-8-16(21)18(14)15;/h13,16,20H,4-12H2,1-3H3;1H.
What are the key properties of 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride?
4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride has a molecular weight of 354.92 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride is sourced from PubChem (CID 68544326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).