4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride

C16H33ClN2 — CID 54609763

IUPAC4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride
SMILESCCN(CC)CCCCN1CC2CCCCC2C1.Cl
InChIInChI=1S/C16H32N2.ClH/c1-3-17(4-2)11-7-8-12-18-13-15-9-5-6-10-16(15)14-18;/h15-16H,3-14H2,1-2H3;1H
InChIKeyVZFTXLVDLPGJQM-UHFFFAOYSA-N
MW288.91 g/mol
LogP3.65
Rot. Bonds7

About 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride

4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride (PubChem CID 54609763) has the molecular formula C16H33ClN2 and a molecular weight of 288.91 g/mol. Its IUPAC name is 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride
PubChem CID54609763
Molecular FormulaC16H33ClN2
Molecular Weight288.91 g/mol
Exact Mass288.23
IUPAC Name4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride
SMILESCCN(CC)CCCCN1CC2CCCCC2C1.Cl
InChIInChI=1S/C16H32N2.ClH/c1-3-17(4-2)11-7-8-12-18-13-15-9-5-6-10-16(15)14-18;/h15-16H,3-14H2,1-2H3;1H
InChIKeyVZFTXLVDLPGJQM-UHFFFAOYSA-N
XLogP3.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.91
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride
CID 54599705
2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 123306364
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol
CID 127003744
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-3-one
CID 106801549
9-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)nonane-1-thiol
CID 105344264
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-2-one
CID 115560576
4-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]morpholine;dihydrochloride
CID 131882343
2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 14761806
10-cyclohexyl-N,N-diethyldecan-1-amine;hydrate
CID 173347428
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;dimethoxysilane
CID 173320072
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801203

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride?
The IUPAC name of 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride (CID 54609763) is 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride is CCN(CC)CCCCN1CC2CCCCC2C1.Cl.
What is the InChIKey of 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride?
The InChIKey is VZFTXLVDLPGJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2.ClH/c1-3-17(4-2)11-7-8-12-18-13-15-9-5-6-10-16(15)14-18;/h15-16H,3-14H2,1-2H3;1H.
What are the key properties of 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride?
4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride has a molecular weight of 288.91 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylbutan-1-amine;hydrochloride is sourced from PubChem (CID 54609763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).