4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine

C16H32N2 — CID 66453843

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine
SMILESCNC(C)C(C)(C)CN1CCC2CCCCC2C1
InChIInChI=1S/C16H32N2/c1-13(17-4)16(2,3)12-18-10-9-14-7-5-6-8-15(14)11-18/h13-15,17H,5-12H2,1-4H3
InChIKeyZYERSNNHNDSYLF-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.13
Rot. Bonds4

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine (PubChem CID 66453843) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine
PubChem CID66453843
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine
SMILESCNC(C)C(C)(C)CN1CCC2CCCCC2C1
InChIInChI=1S/C16H32N2/c1-13(17-4)16(2,3)12-18-10-9-14-7-5-6-8-15(14)11-18/h13-15,17H,5-12H2,1-4H3
InChIKeyZYERSNNHNDSYLF-UHFFFAOYSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylpropan-2-amine
CID 61267047
N,3,3-trimethyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)butan-2-amine
CID 66453022
4-(4-tert-butylpiperidin-1-yl)-N,3,3-trimethylbutan-2-amine
CID 66452767
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N,3,3-trimethylbutan-2-amine
CID 79945527
1-[2,2-dimethyl-3-(methylamino)butyl]-N,N-dimethylpiperidin-4-amine
CID 66453838
N,3,3-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)butan-2-amine
CID 66454712
2-[1-[2,2-dimethyl-3-(methylamino)butyl]piperidin-3-yl]ethanol
CID 107228991
2-[2,2-dimethyl-3-(methylamino)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 113399560
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-2-amine
CID 79811389
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol
CID 64798783
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N,3,3-trimethylbutan-2-amine
CID 104960616
N,3,3-trimethyl-4-(2-methylpyrrolidin-1-yl)butan-2-amine
CID 66453819

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine (CID 66453843) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine is CNC(C)C(C)(C)CN1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine?
The InChIKey is ZYERSNNHNDSYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-13(17-4)16(2,3)12-18-10-9-14-7-5-6-8-15(14)11-18/h13-15,17H,5-12H2,1-4H3.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine has a molecular weight of 252.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 66453843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).