1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane

C21H36ClN — CID 143506213

IUPAC1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane
SMILESCC.CC.CCC(C)c1ccccc1Cl.N#CC1CCCCC1
InChIInChI=1S/C10H13Cl.C7H11N.2C2H6/c1-3-8(2)9-6-4-5-7-10(9)11;8-6-7-4-2-1-3-5-7;2*1-2/h4-8H,3H2,1-2H3;7H,1-5H2;2*1-2H3
InChIKeyGJUIMCSAWPRJNL-UHFFFAOYSA-N
MW337.98 g/mol
LogP8.00
Rot. Bonds2

About 1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane

1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane (PubChem CID 143506213) has the molecular formula C21H36ClN and a molecular weight of 337.98 g/mol. Its IUPAC name is 1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane.

Molecular Properties

Compound Name1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane
PubChem CID143506213
Molecular FormulaC21H36ClN
Molecular Weight337.98 g/mol
Exact Mass337.25
IUPAC Name1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane
SMILESCC.CC.CCC(C)c1ccccc1Cl.N#CC1CCCCC1
InChIInChI=1S/C10H13Cl.C7H11N.2C2H6/c1-3-8(2)9-6-4-5-7-10(9)11;8-6-7-4-2-1-3-5-7;2*1-2/h4-8H,3H2,1-2H3;7H,1-5H2;2*1-2H3
InChIKeyGJUIMCSAWPRJNL-UHFFFAOYSA-N
XLogP8.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.98
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(1S)-1-(2-chlorophenyl)-N-(cycloheptylmethyl)ethanamine
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2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]cyclohexan-1-ol
CID 81379546
2-N-[1-(2-chlorophenyl)ethyl]-1-N-cyclohexyl-2-N-methylpropane-1,2-diamine
CID 63501762
1-chloro-2-[chloro(cyclohexyl)methyl]benzene
CID 86209125
1-(2-chlorophenyl)-N-cyclohexyl-N-methylethane-1,2-diamine
CID 43180386
6-(2-chlorophenyl)heptan-3-amine
CID 83924191
(1R)-N-[1-(2-chlorophenyl)ethyl]-1-cyclohexylethanamine
CID 81384547
1-butan-2-yl-2-propan-2-ylbenzene;ethane
CID 143715642
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830512
N-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane?
The IUPAC name of 1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane (CID 143506213) is 1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane.
What is the SMILES notation for 1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane?
The canonical SMILES for 1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane is CC.CC.CCC(C)c1ccccc1Cl.N#CC1CCCCC1.
What is the InChIKey of 1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane?
The InChIKey is GJUIMCSAWPRJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C7H11N.2C2H6/c1-3-8(2)9-6-4-5-7-10(9)11;8-6-7-4-2-1-3-5-7;2*1-2/h4-8H,3H2,1-2H3;7H,1-5H2;2*1-2H3.
What are the key properties of 1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane?
1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane has a molecular weight of 337.98 g/mol, XLogP of 8.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-chlorobenzene;cyclohexanecarbonitrile;ethane is sourced from PubChem (CID 143506213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).