4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine

C216H313N3O3S — CID 159761554

IUPAC4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine
SMILESC=C(C)Nc1ccc(C(C)(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)C1CC1c1ccccc1.CC(C)C1CCCCC1.CC(C)C1Cc2ccccc2C1.CC(C)CCc1ccccc1.CC(C)CCc1ccccc1.CC(C)CCc1cccnc1.CC(C)CCc1cccs1.CC(C)N1CCCCC1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
InChIInChI=1S/C13H19N.2C12H16.C11H14O.3C11H16.C10H15N.C10H12O2.8C10H14.C9H14S.C9H18.C9H12.C8H17N/c1-10(2)14-12-8-6-11(7-9-12)13(3,4)5;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)10-4-6-11(7-5-10)9(3)12;1-8(2)11-6-5-9(3)10(4)7-11;2*1-10(2)8-9-11-6-4-3-5-7-11;1-9(2)5-6-10-4-3-7-11-8-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;6*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)5-6-9-4-3-7-10-9;3*1-8(2)9-6-4-3-5-7-9/h6-9,14H,1H2,2-5H3;3-6,9,12H,7-8H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;4-8H,1-3H3;5-8H,1-4H3;2*3-7,10H,8-9H2,1-2H3;3-4,7-9H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3;8*4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;8H,3-7H2,1-2H3
InChIKeyNEYMELWGIRQJQV-UHFFFAOYSA-N
MW3031.96 g/mol
LogP64.83
Rot. Bonds32

About 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine

4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine (PubChem CID 159761554) has the molecular formula C216H313N3O3S and a molecular weight of 3031.96 g/mol. Its IUPAC name is 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine
PubChem CID159761554
Molecular FormulaC216H313N3O3S
Molecular Weight3031.96 g/mol
Exact Mass3029.42
IUPAC Name4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine
SMILESC=C(C)Nc1ccc(C(C)(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)C1CC1c1ccccc1.CC(C)C1CCCCC1.CC(C)C1Cc2ccccc2C1.CC(C)CCc1ccccc1.CC(C)CCc1ccccc1.CC(C)CCc1cccnc1.CC(C)CCc1cccs1.CC(C)N1CCCCC1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
InChIInChI=1S/C13H19N.2C12H16.C11H14O.3C11H16.C10H15N.C10H12O2.8C10H14.C9H14S.C9H18.C9H12.C8H17N/c1-10(2)14-12-8-6-11(7-9-12)13(3,4)5;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)10-4-6-11(7-5-10)9(3)12;1-8(2)11-6-5-9(3)10(4)7-11;2*1-10(2)8-9-11-6-4-3-5-7-11;1-9(2)5-6-10-4-3-7-11-8-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;6*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)5-6-9-4-3-7-10-9;3*1-8(2)9-6-4-3-5-7-9/h6-9,14H,1H2,2-5H3;3-6,9,12H,7-8H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;4-8H,1-3H3;5-8H,1-4H3;2*3-7,10H,8-9H2,1-2H3;3-4,7-9H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3;8*4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;8H,3-7H2,1-2H3
InChIKeyNEYMELWGIRQJQV-UHFFFAOYSA-N
XLogP64.83
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms223
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003031.96
LogP ≤ 564.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine?
The IUPAC name of 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine (CID 159761554) is 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine.
What is the SMILES notation for 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine?
The canonical SMILES for 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine is C=C(C)Nc1ccc(C(C)(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)C1CC1c1ccccc1.CC(C)C1CCCCC1.CC(C)C1Cc2ccccc2C1.CC(C)CCc1ccccc1.CC(C)CCc1ccccc1.CC(C)CCc1cccnc1.CC(C)CCc1cccs1.CC(C)N1CCCCC1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.
What is the InChIKey of 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine?
The InChIKey is NEYMELWGIRQJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.2C12H16.C11H14O.3C11H16.C10H15N.C10H12O2.8C10H14.C9H14S.C9H18.C9H12.C8H17N/c1-10(2)14-12-8-6-11(7-9-12)13(3,4)5;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)10-4-6-11(7-5-10)9(3)12;1-8(2)11-6-5-9(3)10(4)7-11;2*1-10(2)8-9-11-6-4-3-5-7-11;1-9(2)5-6-10-4-3-7-11-8-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;6*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)5-6-9-4-3-7-10-9;3*1-8(2)9-6-4-3-5-7-9/h6-9,14H,1H2,2-5H3;3-6,9,12H,7-8H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;4-8H,1-3H3;5-8H,1-4H3;2*3-7,10H,8-9H2,1-2H3;3-4,7-9H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3;8*4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;8H,3-7H2,1-2H3.
What are the key properties of 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine?
4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine has a molecular weight of 3031.96 g/mol, XLogP of 64.83, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-prop-1-en-2-ylaniline;cumene;1,2-dimethyl-4-propan-2-ylbenzene;bis(3-methylbutylbenzene);3-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine is sourced from PubChem (CID 159761554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).