1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile

C15H19BrN2 — CID 64751479

IUPAC1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile
SMILESCC1CC(C)CC(C#N)(Nc2ccccc2Br)C1
InChIInChI=1S/C15H19BrN2/c1-11-7-12(2)9-15(8-11,10-17)18-14-6-4-3-5-13(14)16/h3-6,11-12,18H,7-9H2,1-2H3
InChIKeyBQRLBYVACLKVTB-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.58
Rot. Bonds2

About 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile

1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile (PubChem CID 64751479) has the molecular formula C15H19BrN2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile
PubChem CID64751479
Molecular FormulaC15H19BrN2
Molecular Weight307.23 g/mol
Exact Mass306.07
IUPAC Name1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile
SMILESCC1CC(C)CC(C#N)(Nc2ccccc2Br)C1
InChIInChI=1S/C15H19BrN2/c1-11-7-12(2)9-15(8-11,10-17)18-14-6-4-3-5-13(14)16/h3-6,11-12,18H,7-9H2,1-2H3
InChIKeyBQRLBYVACLKVTB-UHFFFAOYSA-N
XLogP4.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile (CID 64751479) is 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile is CC1CC(C)CC(C#N)(Nc2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile?
The InChIKey is BQRLBYVACLKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-11-7-12(2)9-15(8-11,10-17)18-14-6-4-3-5-13(14)16/h3-6,11-12,18H,7-9H2,1-2H3.
What are the key properties of 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile?
1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile has a molecular weight of 307.23 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64751479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).