[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride

C19H30ClN3O2 — CID 67853082

IUPAC[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCCN.Cl
InChIInChI=1S/C19H29N3O2.ClH/c1-21(2)19(23)24-18-7-5-6-14-15-10-13-22(12-4-3-11-20)17(15)9-8-16(14)18;/h5-7,15,17H,3-4,8-13,20H2,1-2H3;1H
InChIKeyIZZBKVPUMGBYDO-UHFFFAOYSA-N
MW367.92 g/mol
LogP3.01
Rot. Bonds5

About [3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride

[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 67853082) has the molecular formula C19H30ClN3O2 and a molecular weight of 367.92 g/mol. Its IUPAC name is [3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
PubChem CID67853082
Molecular FormulaC19H30ClN3O2
Molecular Weight367.92 g/mol
Exact Mass367.20
IUPAC Name[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCCN.Cl
InChIInChI=1S/C19H29N3O2.ClH/c1-21(2)19(23)24-18-7-5-6-14-15-10-13-22(12-4-3-11-20)17(15)9-8-16(14)18;/h5-7,15,17H,3-4,8-13,20H2,1-2H3;1H
InChIKeyIZZBKVPUMGBYDO-UHFFFAOYSA-N
XLogP3.01
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride (CID 67853082) is [3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride is CN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCCN.Cl.
What is the InChIKey of [3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is IZZBKVPUMGBYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.ClH/c1-21(2)19(23)24-18-7-5-6-14-15-10-13-22(12-4-3-11-20)17(15)9-8-16(14)18;/h5-7,15,17H,3-4,8-13,20H2,1-2H3;1H.
What are the key properties of [3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride?
[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 367.92 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 67853082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).