3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine

C105H166Cl2N6O3 — CID 159973304

IUPAC3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine
SMILESC=CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CC1.CC(C)(C)CCc1ccccc1.CC(C)(C)Cl.CC(C)(C)Nc1cccnc1.CC(C)(C)Oc1cccnc1.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1CO.CN(c1cccnc1)C(C)(C)C
InChIInChI=1S/C12H18.C11H13N.2C11H16O.C10H13Cl.C10H16N2.C9H14N2.C9H13NO.C7H14.C6H12.C5H12.C4H9Cl/c1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-7-5-4-6-9(10)8-12;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)12(4)9-6-5-7-11-8-9;2*1-9(2,3)11-8-5-4-6-10-7-8;1-7(2,3)6-4-5-6;1-5-6(2,3)4;1-5(2,3)4;1-4(2,3)5/h4-8H,9-10H2,1-3H3;4-7H,1-3H3;2*4-7,12H,8H2,1-3H3;4-7H,1-3H3;5-8H,1-4H3;4-7,11H,1-3H3;4-7H,1-3H3;6H,4-5H2,1-3H3;5H,1H2,2-4H3;1-4H3;1-3H3
InChIKeyOEVIYJKBUKJQIY-UHFFFAOYSA-N
MW1631.43 g/mol
LogP30.72
Rot. Bonds7

About 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine

3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine (PubChem CID 159973304) has the molecular formula C105H166Cl2N6O3 and a molecular weight of 1631.43 g/mol. Its IUPAC name is 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine.

Molecular Properties

Compound Name3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine
PubChem CID159973304
Molecular FormulaC105H166Cl2N6O3
Molecular Weight1631.43 g/mol
Exact Mass1629.24
IUPAC Name3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine
SMILESC=CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CC1.CC(C)(C)CCc1ccccc1.CC(C)(C)Cl.CC(C)(C)Nc1cccnc1.CC(C)(C)Oc1cccnc1.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1CO.CN(c1cccnc1)C(C)(C)C
InChIInChI=1S/C12H18.C11H13N.2C11H16O.C10H13Cl.C10H16N2.C9H14N2.C9H13NO.C7H14.C6H12.C5H12.C4H9Cl/c1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-7-5-4-6-9(10)8-12;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)12(4)9-6-5-7-11-8-9;2*1-9(2,3)11-8-5-4-6-10-7-8;1-7(2,3)6-4-5-6;1-5-6(2,3)4;1-5(2,3)4;1-4(2,3)5/h4-8H,9-10H2,1-3H3;4-7H,1-3H3;2*4-7,12H,8H2,1-3H3;4-7H,1-3H3;5-8H,1-4H3;4-7,11H,1-3H3;4-7H,1-3H3;6H,4-5H2,1-3H3;5H,1H2,2-4H3;1-4H3;1-3H3
InChIKeyOEVIYJKBUKJQIY-UHFFFAOYSA-N
XLogP30.72
TPSA127.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001631.43
LogP ≤ 530.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine with MolForge

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Launch Full Analysis

Related Compounds

bis(3-tert-butylbenzonitrile);tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine
CID 159291435

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine?
The IUPAC name of 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine (CID 159973304) is 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine.
What is the SMILES notation for 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine?
The canonical SMILES for 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine is C=CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CC1.CC(C)(C)CCc1ccccc1.CC(C)(C)Cl.CC(C)(C)Nc1cccnc1.CC(C)(C)Oc1cccnc1.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1CO.CN(c1cccnc1)C(C)(C)C.
What is the InChIKey of 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine?
The InChIKey is OEVIYJKBUKJQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H13N.2C11H16O.C10H13Cl.C10H16N2.C9H14N2.C9H13NO.C7H14.C6H12.C5H12.C4H9Cl/c1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-7-5-4-6-9(10)8-12;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)12(4)9-6-5-7-11-8-9;2*1-9(2,3)11-8-5-4-6-10-7-8;1-7(2,3)6-4-5-6;1-5-6(2,3)4;1-5(2,3)4;1-4(2,3)5/h4-8H,9-10H2,1-3H3;4-7H,1-3H3;2*4-7,12H,8H2,1-3H3;4-7H,1-3H3;5-8H,1-4H3;4-7,11H,1-3H3;4-7H,1-3H3;6H,4-5H2,1-3H3;5H,1H2,2-4H3;1-4H3;1-3H3.
What are the key properties of 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine?
3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine has a molecular weight of 1631.43 g/mol, XLogP of 30.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzonitrile;1-tert-butyl-3-chlorobenzene;tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine is sourced from PubChem (CID 159973304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).