1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane

C44H76N4 — CID 158890245

IUPAC1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane
SMILESCC.CC.CC.CC.CCc1ccccc1CC.CCc1cccnc1CC.CCc1ccncc1CC.CCc1cncnc1CC
InChIInChI=1S/C10H14.2C9H13N.C8H12N2.4C2H6/c1-3-9-7-5-6-8-10(9)4-2;1-3-8-5-6-10-7-9(8)4-2;1-3-8-6-5-7-10-9(8)4-2;1-3-7-5-9-6-10-8(7)4-2;4*1-2/h5-8H,3-4H2,1-2H3;2*5-7H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;4*1-2H3
InChIKeyJEDFWWFKOPELOR-UHFFFAOYSA-N
MW661.12 g/mol
LogP12.93
Rot. Bonds8

About 1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane

1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane (PubChem CID 158890245) has the molecular formula C44H76N4 and a molecular weight of 661.12 g/mol. Its IUPAC name is 1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane.

Molecular Properties

Compound Name1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane
PubChem CID158890245
Molecular FormulaC44H76N4
Molecular Weight661.12 g/mol
Exact Mass660.61
IUPAC Name1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane
SMILESCC.CC.CC.CC.CCc1ccccc1CC.CCc1cccnc1CC.CCc1ccncc1CC.CCc1cncnc1CC
InChIInChI=1S/C10H14.2C9H13N.C8H12N2.4C2H6/c1-3-9-7-5-6-8-10(9)4-2;1-3-8-5-6-10-7-9(8)4-2;1-3-8-6-5-7-10-9(8)4-2;1-3-7-5-9-6-10-8(7)4-2;4*1-2/h5-8H,3-4H2,1-2H3;2*5-7H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;4*1-2H3
InChIKeyJEDFWWFKOPELOR-UHFFFAOYSA-N
XLogP12.93
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.12
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-diethylpyridine
CID 14747123
3,4-diethylpyridine;ethane
CID 90914060
5-ethyl-4-(3-pyrimidin-2-ylpropyl)pyrimidine
CID 173416214
1-(3-chloro-4-pyridinyl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
CID 82737650
2,3-diethylpyridine;bis(2,4,6-trimethylaniline)
CID 157436995
3-ethyl-2-(iodomethyl)pyridine
CID 166542162
3-(chloromethyl)-2-ethylpyridine;hydrochloride
CID 142546922
ethane;(4-ethyl-3-pyridinyl)methanol;propane
CID 142370025
2-dodecyl-3-ethylpyridine
CID 160514040
2-ethyl-3-(2,2,2-trifluoroethyl)pyridine
CID 177328256
N-[(3-ethyl-2-pyridinyl)methyl]-1-pyrazin-2-ylmethanamine
CID 82733194
ethane;3-ethyl-2-methylpyridine
CID 143071594

Frequently Asked Questions

What is the IUPAC name of 1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane?
The IUPAC name of 1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane (CID 158890245) is 1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane.
What is the SMILES notation for 1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane?
The canonical SMILES for 1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane is CC.CC.CC.CC.CCc1ccccc1CC.CCc1cccnc1CC.CCc1ccncc1CC.CCc1cncnc1CC.
What is the InChIKey of 1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane?
The InChIKey is JEDFWWFKOPELOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.2C9H13N.C8H12N2.4C2H6/c1-3-9-7-5-6-8-10(9)4-2;1-3-8-5-6-10-7-9(8)4-2;1-3-8-6-5-7-10-9(8)4-2;1-3-7-5-9-6-10-8(7)4-2;4*1-2/h5-8H,3-4H2,1-2H3;2*5-7H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;4*1-2H3.
What are the key properties of 1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane?
1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane has a molecular weight of 661.12 g/mol, XLogP of 12.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylbenzene;2,3-diethylpyridine;3,4-diethylpyridine;4,5-diethylpyrimidine;ethane is sourced from PubChem (CID 158890245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).