1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile

C15H19BrN2 — CID 117020305

IUPAC1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
SMILESCc1cc(Br)ccc1N1CCC(C#N)CC1(C)C
InChIInChI=1S/C15H19BrN2/c1-11-8-13(16)4-5-14(11)18-7-6-12(10-17)9-15(18,2)3/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyIIKOZSKFWWHGCE-UHFFFAOYSA-N
MW307.24 g/mol
LogP4.28
Rot. Bonds1

About 1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile

1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile (PubChem CID 117020305) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
PubChem CID117020305
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
SMILESCc1cc(Br)ccc1N1CCC(C#N)CC1(C)C
InChIInChI=1S/C15H19BrN2/c1-11-8-13(16)4-5-14(11)18-7-6-12(10-17)9-15(18,2)3/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyIIKOZSKFWWHGCE-UHFFFAOYSA-N
XLogP4.28
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile
CID 117003373
1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
CID 117020289
1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018322
[1-(4-bromo-2-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]methanol
CID 117018900
1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidin-3-amine
CID 117019252
2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile
CID 84610854
1-(4-ethylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
CID 117020276
1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018351
[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]methanol
CID 84608205
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092
1-(4-bromo-2-methylphenyl)-3-cyclopropyl-3-methylpiperazine
CID 64924297
1-(4-bromo-2-methylphenyl)piperidine
CID 66800775

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile (CID 117020305) is 1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile is Cc1cc(Br)ccc1N1CCC(C#N)CC1(C)C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile?
The InChIKey is IIKOZSKFWWHGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-11-8-13(16)4-5-14(11)18-7-6-12(10-17)9-15(18,2)3/h4-5,8,12H,6-7,9H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile?
1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile has a molecular weight of 307.24 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile is sourced from PubChem (CID 117020305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).