2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine

C17H33N — CID 170272824

IUPAC2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine
SMILESCC(C)C1C2CCCCC2C(C)CC(C)(C)N1C
InChIInChI=1S/C17H33N/c1-12(2)16-15-10-8-7-9-14(15)13(3)11-17(4,5)18(16)6/h12-16H,7-11H2,1-6H3
InChIKeyMODRZLJDSULYJI-UHFFFAOYSA-N
MW251.46 g/mol
LogP4.57
Rot. Bonds1

About 2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine

2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine (PubChem CID 170272824) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine.

Molecular Properties

Compound Name2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine
PubChem CID170272824
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine
SMILESCC(C)C1C2CCCCC2C(C)CC(C)(C)N1C
InChIInChI=1S/C17H33N/c1-12(2)16-15-10-8-7-9-14(15)13(3)11-17(4,5)18(16)6/h12-16H,7-11H2,1-6H3
InChIKeyMODRZLJDSULYJI-UHFFFAOYSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,2-trimethyl-4-propan-2-ylazetidine
CID 178105935
(4S)-1,2,2-trimethyl-4-propan-2-ylazetidine
CID 178105344
3-cyclohexyl-1,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene
CID 145299659
(1R,3S,3aS)-1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 144941851
1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol
CID 20543096
cis-(1S,2R)-1-methyl-2-[(1R)-2-methylcyclopentyl]cyclopentane
CID 91373089
1,2-dimethylcyclohexane;2-methylpropane
CID 143562785
3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile
CID 57093872
1-methyl-3-propan-2-ylcyclobutan-1-ol;1-methyl-4-propan-2-ylcyclohexane
CID 167705554
11-methyl-12-propan-2-ylbicyclo[8.2.0]dodecane
CID 91043765
1,2,2,6-tetramethylpiperidine
CID 23423758
cis-(1R,2S)-1-methyl-2-[(1R,2R)-2-[(1S,2R)-2-[(1S,2S)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane;cis-(1R,2S)-1-methyl-2-[(1S,2S)-2-[(1S,2R)-2-[(1R,2R)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane
CID 157247128

Frequently Asked Questions

What is the IUPAC name of 2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine?
The IUPAC name of 2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine (CID 170272824) is 2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine.
What is the SMILES notation for 2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine?
The canonical SMILES for 2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine is CC(C)C1C2CCCCC2C(C)CC(C)(C)N1C.
What is the InChIKey of 2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine?
The InChIKey is MODRZLJDSULYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-12(2)16-15-10-8-7-9-14(15)13(3)11-17(4,5)18(16)6/h12-16H,7-11H2,1-6H3.
What are the key properties of 2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine?
2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine has a molecular weight of 251.46 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,5-tetramethyl-1-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]azepine is sourced from PubChem (CID 170272824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).