4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate

C87H119N5O3S — CID 161490804

IUPAC4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate
SMILESCC(C)(C)c1cccc2c1COC2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccsc1.COC(=O)c1ccccc1C(C)(C)C.Cc1ccc(CCCN(Cc2ccccn2)Cc2ccccn2)cc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C26H33N3.C12H16O2.C12H16O.C11H16.2C9H13N.C8H12S/c1-21-13-14-22(18-25(21)26(2,3)4)10-9-17-29(19-23-11-5-7-15-27-23)20-24-12-6-8-16-28-24;1-12(2,3)10-8-6-5-7-9(10)11(13)14-4;1-12(2,3)11-6-4-5-9-7-13-8-10(9)11;1-9-6-5-7-10(8-9)11(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-7/h5-8,11-16,18H,9-10,17,19-20H2,1-4H3;5-8H,1-4H3;4-6H,7-8H2,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3
InChIKeyWFOSAFMFBWWYOE-UHFFFAOYSA-N
MW1315.01 g/mol
LogP22.60
Rot. Bonds9

About 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate

4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate (PubChem CID 161490804) has the molecular formula C87H119N5O3S and a molecular weight of 1315.01 g/mol. Its IUPAC name is 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate.

Molecular Properties

Compound Name4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate
PubChem CID161490804
Molecular FormulaC87H119N5O3S
Molecular Weight1315.01 g/mol
Exact Mass1313.90
IUPAC Name4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate
SMILESCC(C)(C)c1cccc2c1COC2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccsc1.COC(=O)c1ccccc1C(C)(C)C.Cc1ccc(CCCN(Cc2ccccn2)Cc2ccccn2)cc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C26H33N3.C12H16O2.C12H16O.C11H16.2C9H13N.C8H12S/c1-21-13-14-22(18-25(21)26(2,3)4)10-9-17-29(19-23-11-5-7-15-27-23)20-24-12-6-8-16-28-24;1-12(2,3)10-8-6-5-7-9(10)11(13)14-4;1-12(2,3)11-6-4-5-9-7-13-8-10(9)11;1-9-6-5-7-10(8-9)11(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-7/h5-8,11-16,18H,9-10,17,19-20H2,1-4H3;5-8H,1-4H3;4-6H,7-8H2,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3
InChIKeyWFOSAFMFBWWYOE-UHFFFAOYSA-N
XLogP22.60
TPSA90.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001315.01
LogP ≤ 522.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate with MolForge

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Related Compounds

3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol
CID 102423910
methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 175725105
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
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1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
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2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol
CID 101353983
2-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 144884135
(3-methylphenyl)-dipyridin-2-ylmethanol
CID 102429011
N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide
CID 21097706
methyl 5-methyl-2-(pyridin-2-ylmethylamino)benzoate
CID 43679207
3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 120982668
1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
CID 159309481
methyl 2-[butyl(pyridin-2-ylmethyl)carbamoyl]benzoate
CID 42778769

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate?
The IUPAC name of 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate (CID 161490804) is 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate.
What is the SMILES notation for 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate?
The canonical SMILES for 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate is CC(C)(C)c1cccc2c1COC2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccsc1.COC(=O)c1ccccc1C(C)(C)C.Cc1ccc(CCCN(Cc2ccccn2)Cc2ccccn2)cc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate?
The InChIKey is WFOSAFMFBWWYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3.C12H16O2.C12H16O.C11H16.2C9H13N.C8H12S/c1-21-13-14-22(18-25(21)26(2,3)4)10-9-17-29(19-23-11-5-7-15-27-23)20-24-12-6-8-16-28-24;1-12(2,3)10-8-6-5-7-9(10)11(13)14-4;1-12(2,3)11-6-4-5-9-7-13-8-10(9)11;1-9-6-5-7-10(8-9)11(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-7/h5-8,11-16,18H,9-10,17,19-20H2,1-4H3;5-8H,1-4H3;4-6H,7-8H2,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3.
What are the key properties of 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate?
4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate has a molecular weight of 1315.01 g/mol, XLogP of 22.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-dihydro-2-benzofuran;1-tert-butyl-3-methylbenzene;3-(3-tert-butyl-4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine;2-tert-butylpyridine;3-tert-butylpyridine;3-tert-butylthiophene;methyl 2-tert-butylbenzoate is sourced from PubChem (CID 161490804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).