2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile

C13H17BrN2O — CID 115254230

IUPAC2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
SMILESCOc1ccc(NCC(C#N)C(C)C)cc1Br
InChIInChI=1S/C13H17BrN2O/c1-9(2)10(7-15)8-16-11-4-5-13(17-3)12(14)6-11/h4-6,9-10,16H,8H2,1-3H3
InChIKeyXCRRTRRRSQBCCW-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.67
Rot. Bonds5

About 2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile

2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile (PubChem CID 115254230) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
PubChem CID115254230
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
SMILESCOc1ccc(NCC(C#N)C(C)C)cc1Br
InChIInChI=1S/C13H17BrN2O/c1-9(2)10(7-15)8-16-11-4-5-13(17-3)12(14)6-11/h4-6,9-10,16H,8H2,1-3H3
InChIKeyXCRRTRRRSQBCCW-UHFFFAOYSA-N
XLogP3.67
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.67
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

3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116501354
3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile
CID 115233763
2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile
CID 115254301
1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 115135624
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
CID 55209192
3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile
CID 64533171
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
3-bromo-4-methoxy-N-pent-4-ynylaniline
CID 115872040
2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile
CID 115130128
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79412082

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile (CID 115254230) is 2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile is COc1ccc(NCC(C#N)C(C)C)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile?
The InChIKey is XCRRTRRRSQBCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9(2)10(7-15)8-16-11-4-5-13(17-3)12(14)6-11/h4-6,9-10,16H,8H2,1-3H3.
What are the key properties of 2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile?
2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile has a molecular weight of 297.20 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).