benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline

C101H144BrCl3N4O5 — CID 158481639

IUPACbenzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline
SMILESCC(C)(C)C1CCN(C(=O)OCc2ccccc2)CC1.CC(C)(C)C1CCOCC1.CC(C)(C)c1c(Cl)cncc1Cl.CC(C)(C)c1cccc(Cl)n1.CC(C)(C)c1ccccc1Br.CC(C)(C)c1ccnc2ccccc12.COc1ccccc1C(C)(C)C.Cc1c(CO)cccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C17H25NO2.C13H15N.C12H18O.C11H16O.C11H16.C10H13Br.C9H11Cl2N.C9H12ClN.C9H18O/c1-17(2,3)15-9-11-18(12-10-15)16(19)20-13-14-7-5-4-6-8-14;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-9-10(8-13)6-5-7-11(9)12(2,3)4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-6(10)4-12-5-7(8)11;1-9(2,3)7-5-4-6-8(10)11-7;1-9(2,3)8-4-6-10-7-5-8/h4-8,15H,9-13H2,1-3H3;4-9H,1-3H3;5-7,13H,8H2,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-5H,1-3H3;4-6H,1-3H3;8H,4-7H2,1-3H3
InChIKeyHHOWYARAPIVCEB-UHFFFAOYSA-N
MW1680.55 g/mol
LogP29.61
Rot. Bonds4

About benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline

benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline (PubChem CID 158481639) has the molecular formula C101H144BrCl3N4O5 and a molecular weight of 1680.55 g/mol. Its IUPAC name is benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline.

Molecular Properties

Compound Namebenzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline
PubChem CID158481639
Molecular FormulaC101H144BrCl3N4O5
Molecular Weight1680.55 g/mol
Exact Mass1676.94
IUPAC Namebenzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline
SMILESCC(C)(C)C1CCN(C(=O)OCc2ccccc2)CC1.CC(C)(C)C1CCOCC1.CC(C)(C)c1c(Cl)cncc1Cl.CC(C)(C)c1cccc(Cl)n1.CC(C)(C)c1ccccc1Br.CC(C)(C)c1ccnc2ccccc12.COc1ccccc1C(C)(C)C.Cc1c(CO)cccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C17H25NO2.C13H15N.C12H18O.C11H16O.C11H16.C10H13Br.C9H11Cl2N.C9H12ClN.C9H18O/c1-17(2,3)15-9-11-18(12-10-15)16(19)20-13-14-7-5-4-6-8-14;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-9-10(8-13)6-5-7-11(9)12(2,3)4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-6(10)4-12-5-7(8)11;1-9(2,3)7-5-4-6-8(10)11-7;1-9(2,3)8-4-6-10-7-5-8/h4-8,15H,9-13H2,1-3H3;4-9H,1-3H3;5-7,13H,8H2,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-5H,1-3H3;4-6H,1-3H3;8H,4-7H2,1-3H3
InChIKeyHHOWYARAPIVCEB-UHFFFAOYSA-N
XLogP29.61
TPSA106.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001680.55
LogP ≤ 529.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline with MolForge

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Launch Full Analysis

Related Compounds

3-Bromo-5-tert-butyl-2-chloropyridine;5-bromo-2-tert-butylpyridine;2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-4-methoxypyridine;4-tert-butyl-2-methoxypyridine;1-tert-butyl-3-methylbenzene;bis(2-tert-butyl-5-methylpyridine);2-tert-butyl-6-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;2-tert-butylpyridin-3-amine;2-tert-butylpyridine;methane
CID 157075670
benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;tert-butylcyclohexane;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-3-ethyl-2-methylbenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;4-tert-butyloxane;4-tert-butylquinoline;3,3-dimethylbutan-1-ol;4,4-dimethylpentanenitrile;ethyl 3,3-dimethylbutanoate;trans-(1S,2S)-2-methylcyclohexan-1-ol;2,2,4-trimethylpentane
CID 157753757
8-[4-(2-Bromophenyl)pentyl]quinoline;bis(8-[4-(2-chlorophenyl)pentyl]quinoline);8-[3-fluoro-4-(2-methylphenyl)pentyl]quinoline;8-[4-(2-methoxyphenyl)hexyl]quinoline;8-[3-methyl-4-(2-methylphenyl)pentyl]quinoline;tetrakis(8-[4-(2-methylphenyl)pentyl]quinoline)
CID 159612226
1-Bromo-7-tert-butylnaphthalene;2-bromo-7-tert-butylnaphthalene;6-tert-butyl-4-chloro-8-methylquinoline;7-tert-butyl-1-chloronaphthalene;7-tert-butyl-1-(2-fluoroethoxy)naphthalene;2-tert-butyl-6-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;bis(6-tert-butyl-2-methylquinoline);tris(6-tert-butyl-8-methylquinoline);bis(2-tert-butylnaphthalene);7-tert-butylnaphthalen-1-ol
CID 168395622

Frequently Asked Questions

What is the IUPAC name of benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline?
The IUPAC name of benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline (CID 158481639) is benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline.
What is the SMILES notation for benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline?
The canonical SMILES for benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline is CC(C)(C)C1CCN(C(=O)OCc2ccccc2)CC1.CC(C)(C)C1CCOCC1.CC(C)(C)c1c(Cl)cncc1Cl.CC(C)(C)c1cccc(Cl)n1.CC(C)(C)c1ccccc1Br.CC(C)(C)c1ccnc2ccccc12.COc1ccccc1C(C)(C)C.Cc1c(CO)cccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.
What is the InChIKey of benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline?
The InChIKey is HHOWYARAPIVCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.C13H15N.C12H18O.C11H16O.C11H16.C10H13Br.C9H11Cl2N.C9H12ClN.C9H18O/c1-17(2,3)15-9-11-18(12-10-15)16(19)20-13-14-7-5-4-6-8-14;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-9-10(8-13)6-5-7-11(9)12(2,3)4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-6(10)4-12-5-7(8)11;1-9(2,3)7-5-4-6-8(10)11-7;1-9(2,3)8-4-6-10-7-5-8/h4-8,15H,9-13H2,1-3H3;4-9H,1-3H3;5-7,13H,8H2,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-5H,1-3H3;4-6H,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline?
benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline has a molecular weight of 1680.55 g/mol, XLogP of 29.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-tert-butylpiperidine-1-carboxylate;1-bromo-2-tert-butylbenzene;2-tert-butyl-6-chloropyridine;4-tert-butyl-3,5-dichloropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;(3-tert-butyl-2-methylphenyl)methanol;4-tert-butyloxane;4-tert-butylquinoline is sourced from PubChem (CID 158481639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).