2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile

C15H19BrN2 — CID 10686143

IUPAC2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile
SMILESCCC1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(Br)(C3)C2
InChIInChI=1S/C15H19BrN2/c1-2-15(13(8-17)9-18)11-3-10-4-12(15)7-14(16,5-10)6-11/h10-13H,2-7H2,1H3/t10?,11-,12+,14?,15?
InChIKeyPJLXNVGSIKCFAB-NRBJTNBDSA-N
MW307.24 g/mol
LogP4.02
Rot. Bonds2

About 2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile

2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile (PubChem CID 10686143) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile
PubChem CID10686143
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile
SMILESCCC1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(Br)(C3)C2
InChIInChI=1S/C15H19BrN2/c1-2-15(13(8-17)9-18)11-3-10-4-12(15)7-14(16,5-10)6-11/h10-13H,2-7H2,1H3/t10?,11-,12+,14?,15?
InChIKeyPJLXNVGSIKCFAB-NRBJTNBDSA-N
XLogP4.02
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-1-adamantanecarbonitrile
CID 15517496
3-Bromo-5-methyladamantane-1-carbonitrile
CID 301528
2-(2-Methyl-2-adamantyl)propanedinitrile
CID 10512829
2-(2-Ethyl-2-adamantyl)propanedinitrile
CID 10585463
2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile
CID 143074535
2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile
CID 10492914
2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile
CID 10589780
2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile
CID 10615714
3-(2-Adamantyl)-2-bromopropanenitrile
CID 84086225
2-(2-Adamantylmethyl)-2-methylpropanedinitrile
CID 84086332
2-(2-Adamantyl)-2-bromoacetonitrile
CID 84090798
2-(2-Adamantyl)-2-methylbutanedinitrile
CID 84091793

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile?
The IUPAC name of 2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile (CID 10686143) is 2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile.
What is the SMILES notation for 2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile?
The canonical SMILES for 2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile is CCC1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(Br)(C3)C2.
What is the InChIKey of 2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile?
The InChIKey is PJLXNVGSIKCFAB-NRBJTNBDSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-2-15(13(8-17)9-18)11-3-10-4-12(15)7-14(16,5-10)6-11/h10-13H,2-7H2,1H3/t10?,11-,12+,14?,15?.
What are the key properties of 2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile?
2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile has a molecular weight of 307.24 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-5-bromo-2-ethyl-2-adamantyl]propanedinitrile is sourced from PubChem (CID 10686143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).