1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium

C21H42ClNO2Y — CID 160801795

IUPAC1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium
SMILESC.C.C.CC(C)NC(=O)OCC(C)(C)C.CC(C)c1ccc(Cl)cc1.[Y]
InChIInChI=1S/C9H11Cl.C9H19NO2.3CH4.Y/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)10-8(11)12-6-9(3,4)5;;;;/h3-7H,1-2H3;7H,6H2,1-5H3,(H,10,11);3*1H4;
InChIKeySDEBRJYLDUAGAE-UHFFFAOYSA-N
MW464.93 g/mol
LogP7.54
Rot. Bonds3

About 1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium

1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium (PubChem CID 160801795) has the molecular formula C21H42ClNO2Y and a molecular weight of 464.93 g/mol. Its IUPAC name is 1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium.

Molecular Properties

Compound Name1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium
PubChem CID160801795
Molecular FormulaC21H42ClNO2Y
Molecular Weight464.93 g/mol
Exact Mass464.20
IUPAC Name1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium
SMILESC.C.C.CC(C)NC(=O)OCC(C)(C)C.CC(C)c1ccc(Cl)cc1.[Y]
InChIInChI=1S/C9H11Cl.C9H19NO2.3CH4.Y/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)10-8(11)12-6-9(3,4)5;;;;/h3-7H,1-2H3;7H,6H2,1-5H3,(H,10,11);3*1H4;
InChIKeySDEBRJYLDUAGAE-UHFFFAOYSA-N
XLogP7.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
2,2-dimethylpropyl N-[1-(4-chlorophenyl)-2,2-dipyridin-3-ylethyl]carbamate
CID 91108834
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
2-hydroxyethyl N-[(1R)-1-(4-chlorophenyl)ethyl]carbamate
CID 81355345
2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate
CID 144803948
2-amino-N-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 76896717
4-chloro-N-propan-2-ylbenzamide
CID 24045
2,2-dimethylpropyl N-[(2R)-1-[(4-propan-2-ylpyrimidin-2-yl)amino]propan-2-yl]carbamate
CID 59137359
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
N-[1-(4-aminophenyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 43297476
N-[1-(4-chlorophenyl)ethyl]-2-methoxyacetamide
CID 18374039

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium?
The IUPAC name of 1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium (CID 160801795) is 1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium.
What is the SMILES notation for 1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium?
The canonical SMILES for 1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium is C.C.C.CC(C)NC(=O)OCC(C)(C)C.CC(C)c1ccc(Cl)cc1.[Y].
What is the InChIKey of 1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium?
The InChIKey is SDEBRJYLDUAGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl.C9H19NO2.3CH4.Y/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)10-8(11)12-6-9(3,4)5;;;;/h3-7H,1-2H3;7H,6H2,1-5H3,(H,10,11);3*1H4;.
What are the key properties of 1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium?
1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium has a molecular weight of 464.93 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium is sourced from PubChem (CID 160801795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).