5-(3-bromo-4-methylanilino)pentanenitrile

C12H15BrN2 — CID 63334116

IUPAC5-(3-bromo-4-methylanilino)pentanenitrile
SMILESCc1ccc(NCCCCC#N)cc1Br
InChIInChI=1S/C12H15BrN2/c1-10-5-6-11(9-12(10)13)15-8-4-2-3-7-14/h5-6,9,15H,2-4,8H2,1H3
InChIKeyRGFKEOMYFUIZLT-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.86
Rot. Bonds5

About 5-(3-bromo-4-methylanilino)pentanenitrile

5-(3-bromo-4-methylanilino)pentanenitrile (PubChem CID 63334116) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 5-(3-bromo-4-methylanilino)pentanenitrile.

Molecular Properties

Compound Name5-(3-bromo-4-methylanilino)pentanenitrile
PubChem CID63334116
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name5-(3-bromo-4-methylanilino)pentanenitrile
SMILESCc1ccc(NCCCCC#N)cc1Br
InChIInChI=1S/C12H15BrN2/c1-10-5-6-11(9-12(10)13)15-8-4-2-3-7-14/h5-6,9,15H,2-4,8H2,1H3
InChIKeyRGFKEOMYFUIZLT-UHFFFAOYSA-N
XLogP3.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.86
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

6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
CID 106709326
3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 63334311
3-bromo-4-methyl-N-(4-phenylbutyl)aniline
CID 114333358
5-(4-cyanobutylamino)-2-fluorobenzonitrile
CID 62316279
5-(2,4-dimethylanilino)pentanenitrile
CID 60679541
3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 63334301
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile
CID 60681781
3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile
CID 167906139
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methylanilino)pentanenitrile?
The IUPAC name of 5-(3-bromo-4-methylanilino)pentanenitrile (CID 63334116) is 5-(3-bromo-4-methylanilino)pentanenitrile.
What is the SMILES notation for 5-(3-bromo-4-methylanilino)pentanenitrile?
The canonical SMILES for 5-(3-bromo-4-methylanilino)pentanenitrile is Cc1ccc(NCCCCC#N)cc1Br.
What is the InChIKey of 5-(3-bromo-4-methylanilino)pentanenitrile?
The InChIKey is RGFKEOMYFUIZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-10-5-6-11(9-12(10)13)15-8-4-2-3-7-14/h5-6,9,15H,2-4,8H2,1H3.
What are the key properties of 5-(3-bromo-4-methylanilino)pentanenitrile?
5-(3-bromo-4-methylanilino)pentanenitrile has a molecular weight of 267.17 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methylanilino)pentanenitrile is sourced from PubChem (CID 63334116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).