6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile

C15H21BrN2 — CID 106709326

IUPAC6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
SMILESCc1ccc(NCCCCC(C)(C)C#N)cc1Br
InChIInChI=1S/C15H21BrN2/c1-12-6-7-13(10-14(12)16)18-9-5-4-8-15(2,3)11-17/h6-7,10,18H,4-5,8-9H2,1-3H3
InChIKeyMFSRCHVDUCCIPV-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.89
Rot. Bonds6

About 6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile

6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile (PubChem CID 106709326) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
PubChem CID106709326
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
SMILESCc1ccc(NCCCCC(C)(C)C#N)cc1Br
InChIInChI=1S/C15H21BrN2/c1-12-6-7-13(10-14(12)16)18-9-5-4-8-15(2,3)11-17/h6-7,10,18H,4-5,8-9H2,1-3H3
InChIKeyMFSRCHVDUCCIPV-UHFFFAOYSA-N
XLogP4.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-4-methylanilino)pentanenitrile
CID 63334116
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile
CID 103579712
6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106709680
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 107573877
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
3-bromo-4-methyl-N-(4-phenylbutyl)aniline
CID 114333358
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
5-anilino-2,2-dimethylpentanenitrile
CID 65256464
5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile
CID 65253982

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile (CID 106709326) is 6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile is Cc1ccc(NCCCCC(C)(C)C#N)cc1Br.
What is the InChIKey of 6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile?
The InChIKey is MFSRCHVDUCCIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-12-6-7-13(10-14(12)16)18-9-5-4-8-15(2,3)11-17/h6-7,10,18H,4-5,8-9H2,1-3H3.
What are the key properties of 6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile?
6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile has a molecular weight of 309.25 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).