3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile

C12H15BrN2O — CID 115233763

IUPAC3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(NCC(C)(C)C#N)cc1Br
InChIInChI=1S/C12H15BrN2O/c1-12(2,7-14)8-15-9-4-5-11(16-3)10(13)6-9/h4-6,15H,8H2,1-3H3
InChIKeyAJNHHTSLUNBEFP-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.42
Rot. Bonds4

About 3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile

3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile (PubChem CID 115233763) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile
PubChem CID115233763
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(NCC(C)(C)C#N)cc1Br
InChIInChI=1S/C12H15BrN2O/c1-12(2,7-14)8-15-9-4-5-11(16-3)10(13)6-9/h4-6,15H,8H2,1-3H3
InChIKeyAJNHHTSLUNBEFP-UHFFFAOYSA-N
XLogP3.42
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 115135624
2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
CID 115254230
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
3-bromo-4-methoxy-N-pent-4-ynylaniline
CID 115872040
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine
CID 115134422
N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide
CID 115171833
5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 113372044
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile (CID 115233763) is 3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile is COc1ccc(NCC(C)(C)C#N)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile?
The InChIKey is AJNHHTSLUNBEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-12(2,7-14)8-15-9-4-5-11(16-3)10(13)6-9/h4-6,15H,8H2,1-3H3.
What are the key properties of 3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile?
3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile has a molecular weight of 283.17 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115233763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).