ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine

C23H51N — CID 168883513

IUPACethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine
SMILESC.CC.CC.CCCC1(C)C(C)CCC2CCC(C)C(C)(N)CC21
InChIInChI=1S/C18H35N.2C2H6.CH4/c1-6-11-17(4)13(2)7-9-15-10-8-14(3)18(5,19)12-16(15)17;2*1-2;/h13-16H,6-12,19H2,1-5H3;2*1-2H3;1H4
InChIKeyHFROAIMHFXHDRR-UHFFFAOYSA-N
MW341.67 g/mol
LogP7.68
Rot. Bonds2

About ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine

ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine (PubChem CID 168883513) has the molecular formula C23H51N and a molecular weight of 341.67 g/mol. Its IUPAC name is ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine.

Molecular Properties

Compound Nameethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine
PubChem CID168883513
Molecular FormulaC23H51N
Molecular Weight341.67 g/mol
Exact Mass341.40
IUPAC Nameethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine
SMILESC.CC.CC.CCCC1(C)C(C)CCC2CCC(C)C(C)(N)CC21
InChIInChI=1S/C18H35N.2C2H6.CH4/c1-6-11-17(4)13(2)7-9-15-10-8-14(3)18(5,19)12-16(15)17;2*1-2;/h13-16H,6-12,19H2,1-5H3;2*1-2H3;1H4
InChIKeyHFROAIMHFXHDRR-UHFFFAOYSA-N
XLogP7.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.67
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine with MolForge

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Related Compounds

1-ethyl-2,5-dimethyl-1-propylcyclopentane
CID 145269100
2,4-dimethyl-2-propylbicyclo[1.1.0]butane
CID 91359632
2-methylbicyclo[2.2.0]hexan-2-amine
CID 123842739
3-methyl-3-propylbicyclo[4.2.0]octane
CID 148753251
2,2,4-trimethylbicyclo[5.2.0]nonane
CID 123508525
1-butyl-2-methyl-1-propylcyclopropane
CID 123815284
2-cyclopropyl-3-propyloxolan-3-amine
CID 104510271
3,3,4,5-tetramethyl-2-(4-methylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene
CID 123565546
(1R)-1,2-dimethylcyclobutan-1-amine
CID 147198625
1-ethyl-1,2,5-trimethylcyclohexane
CID 123642131
1,1-difluoro-2-methyl-5-(4-propylcyclohexyl)cyclohexane
CID 69029660
3,3,4,5-tetramethyl-1-propylcyclohexan-1-amine
CID 66694583

Frequently Asked Questions

What is the IUPAC name of ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine?
The IUPAC name of ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine (CID 168883513) is ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine.
What is the SMILES notation for ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine?
The canonical SMILES for ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine is C.CC.CC.CCCC1(C)C(C)CCC2CCC(C)C(C)(N)CC21.
What is the InChIKey of ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine?
The InChIKey is HFROAIMHFXHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N.2C2H6.CH4/c1-6-11-17(4)13(2)7-9-15-10-8-14(3)18(5,19)12-16(15)17;2*1-2;/h13-16H,6-12,19H2,1-5H3;2*1-2H3;1H4.
What are the key properties of ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine?
ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine has a molecular weight of 341.67 g/mol, XLogP of 7.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;3,4,6,7-tetramethyl-4-propyl-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-amine is sourced from PubChem (CID 168883513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).