1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene

C30H49N — CID 157455985

IUPAC1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene
SMILESCC(C)N1[C@H](C)CC[C@@H]1C.Cc1cccc(C)c1C(C)C.Cc1ccccc1C(C)C
InChIInChI=1S/C11H16.C10H14.C9H19N/c1-8(2)11-9(3)6-5-7-10(11)4;1-8(2)10-7-5-4-6-9(10)3;1-7(2)10-8(3)5-6-9(10)4/h5-8H,1-4H3;4-8H,1-3H3;7-9H,5-6H2,1-4H3/t;;8-,9+
InChIKeyBTJCBESJLIPJGF-HMONEJFWSA-N
MW423.73 g/mol
LogP8.81
Rot. Bonds3

About 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene

1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene (PubChem CID 157455985) has the molecular formula C30H49N and a molecular weight of 423.73 g/mol. Its IUPAC name is 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene
PubChem CID157455985
Molecular FormulaC30H49N
Molecular Weight423.73 g/mol
Exact Mass423.39
IUPAC Name1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene
SMILESCC(C)N1[C@H](C)CC[C@@H]1C.Cc1cccc(C)c1C(C)C.Cc1ccccc1C(C)C
InChIInChI=1S/C11H16.C10H14.C9H19N/c1-8(2)11-9(3)6-5-7-10(11)4;1-8(2)10-7-5-4-6-9(10)3;1-7(2)10-8(3)5-6-9(10)4/h5-8H,1-4H3;4-8H,1-3H3;7-9H,5-6H2,1-4H3/t;;8-,9+
InChIKeyBTJCBESJLIPJGF-HMONEJFWSA-N
XLogP8.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

deuteriomethane;1,3-dimethyl-2-propan-2-ylbenzene;ethane
CID 158876581
bis(1-methyl-2-propan-2-ylbenzene);toluene
CID 162261210
2-(2-ethyl-5-methylpyrrolidin-1-yl)-2-(2-methylphenyl)ethanamine
CID 83228040
1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane
CID 160607866
1-methyl-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylphenol
CID 159173733
cyclohexa-1,3-diene;1-methyl-2-propan-2-ylbenzene;ruthenium
CID 172716500
isocyanic acid;1-methyl-2-propan-2-ylbenzene
CID 173083871
1-methyl-3-(1-phenylethyl)-2-propan-2-ylbenzene
CID 18968375
1,3-dimethyl-2,4-di(propan-2-yl)benzene;ethane
CID 145387685
N-[(1R)-1-(2-methylphenyl)ethyl]-1-propan-2-ylpiperidin-4-amine
CID 28652659
1-chloro-2-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene
CID 158048784
2-methyl-5-[2-(2-methylphenyl)propyl]pyrrolidine-1-carbaldehyde
CID 130471069

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene?
The IUPAC name of 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene (CID 157455985) is 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene?
The canonical SMILES for 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene is CC(C)N1[C@H](C)CC[C@@H]1C.Cc1cccc(C)c1C(C)C.Cc1ccccc1C(C)C.
What is the InChIKey of 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene?
The InChIKey is BTJCBESJLIPJGF-HMONEJFWSA-N. The full InChI is InChI=1S/C11H16.C10H14.C9H19N/c1-8(2)11-9(3)6-5-7-10(11)4;1-8(2)10-7-5-4-6-9(10)3;1-7(2)10-8(3)5-6-9(10)4/h5-8H,1-4H3;4-8H,1-3H3;7-9H,5-6H2,1-4H3/t;;8-,9+.
What are the key properties of 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene?
1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene has a molecular weight of 423.73 g/mol, XLogP of 8.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-propan-2-ylbenzene;(2S,5R)-2,5-dimethyl-1-propan-2-ylpyrrolidine;1-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 157455985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).