1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone

C54H93Cl2NO3 — CID 167667924

IUPAC1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone
SMILESCC.CC(=O)N1CCC(C(C)C)CC1.CC(C)C1CC1.CC(C)Cl.CC(C)c1ccccc1.CC(C)c1ccccc1.CCOC(C)C.COc1cc(C(C)C)ccc1Cl
InChIInChI=1S/C10H13ClO.C10H19NO.2C9H12.C6H12.C5H12O.C3H7Cl.C2H6/c1-7(2)8-4-5-9(11)10(6-8)12-3;1-8(2)10-4-6-11(7-5-10)9(3)12;2*1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-4-6;1-4-6-5(2)3;1-3(2)4;1-2/h4-7H,1-3H3;8,10H,4-7H2,1-3H3;2*3-8H,1-2H3;5-6H,3-4H2,1-2H3;5H,4H2,1-3H3;3H,1-2H3;1-2H3
InChIKeySXGNJIVGLNZKSV-UHFFFAOYSA-N
MW875.25 g/mol
LogP17.14
Rot. Bonds8

About 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone

1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone (PubChem CID 167667924) has the molecular formula C54H93Cl2NO3 and a molecular weight of 875.25 g/mol. Its IUPAC name is 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone
PubChem CID167667924
Molecular FormulaC54H93Cl2NO3
Molecular Weight875.25 g/mol
Exact Mass873.65
IUPAC Name1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone
SMILESCC.CC(=O)N1CCC(C(C)C)CC1.CC(C)C1CC1.CC(C)Cl.CC(C)c1ccccc1.CC(C)c1ccccc1.CCOC(C)C.COc1cc(C(C)C)ccc1Cl
InChIInChI=1S/C10H13ClO.C10H19NO.2C9H12.C6H12.C5H12O.C3H7Cl.C2H6/c1-7(2)8-4-5-9(11)10(6-8)12-3;1-8(2)10-4-6-11(7-5-10)9(3)12;2*1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-4-6;1-4-6-5(2)3;1-3(2)4;1-2/h4-7H,1-3H3;8,10H,4-7H2,1-3H3;2*3-8H,1-2H3;5-6H,3-4H2,1-2H3;5H,4H2,1-3H3;3H,1-2H3;1-2H3
InChIKeySXGNJIVGLNZKSV-UHFFFAOYSA-N
XLogP17.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.25
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

(4-chloro-3-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methanamine
CID 79697209
1-(4-chloro-3-methoxyphenyl)-2-ethoxy-2-phenylethanamine
CID 116773364
1-(4-chloro-3-methoxyphenyl)-3-phenylbutan-1-ol
CID 79700071
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methanone
CID 79697155
1-(4-chloro-3-methoxyphenyl)-2-phenylpropan-1-ol
CID 79697411
1-[4-(1-phenylpropoxy)piperidin-1-yl]ethanone
CID 101180270
4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 53057885
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145
ethyl 2-phenyl-2-(4-propan-2-ylpiperidin-1-yl)acetate
CID 106677310

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone?
The IUPAC name of 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone (CID 167667924) is 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone is CC.CC(=O)N1CCC(C(C)C)CC1.CC(C)C1CC1.CC(C)Cl.CC(C)c1ccccc1.CC(C)c1ccccc1.CCOC(C)C.COc1cc(C(C)C)ccc1Cl.
What is the InChIKey of 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone?
The InChIKey is SXGNJIVGLNZKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO.C10H19NO.2C9H12.C6H12.C5H12O.C3H7Cl.C2H6/c1-7(2)8-4-5-9(11)10(6-8)12-3;1-8(2)10-4-6-11(7-5-10)9(3)12;2*1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-4-6;1-4-6-5(2)3;1-3(2)4;1-2/h4-7H,1-3H3;8,10H,4-7H2,1-3H3;2*3-8H,1-2H3;5-6H,3-4H2,1-2H3;5H,4H2,1-3H3;3H,1-2H3;1-2H3.
What are the key properties of 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone?
1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone has a molecular weight of 875.25 g/mol, XLogP of 17.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxy-4-propan-2-ylbenzene;2-chloropropane;cumene;ethane;2-ethoxypropane;propan-2-ylcyclopropane;1-(4-propan-2-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 167667924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).