2-bromo-4-(4-methoxybutylamino)benzonitrile

C12H15BrN2O — CID 107276201

IUPAC2-bromo-4-(4-methoxybutylamino)benzonitrile
SMILESCOCCCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H15BrN2O/c1-16-7-3-2-6-15-11-5-4-10(9-14)12(13)8-11/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyDYCFTGPDXWWQSQ-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.16
Rot. Bonds6

About 2-bromo-4-(4-methoxybutylamino)benzonitrile

2-bromo-4-(4-methoxybutylamino)benzonitrile (PubChem CID 107276201) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-bromo-4-(4-methoxybutylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4-methoxybutylamino)benzonitrile
PubChem CID107276201
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name2-bromo-4-(4-methoxybutylamino)benzonitrile
SMILESCOCCCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H15BrN2O/c1-16-7-3-2-6-15-11-5-4-10(9-14)12(13)8-11/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyDYCFTGPDXWWQSQ-UHFFFAOYSA-N
XLogP3.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
CID 107789333

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-methoxybutylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(4-methoxybutylamino)benzonitrile (CID 107276201) is 2-bromo-4-(4-methoxybutylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(4-methoxybutylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(4-methoxybutylamino)benzonitrile is COCCCCNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(4-methoxybutylamino)benzonitrile?
The InChIKey is DYCFTGPDXWWQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-16-7-3-2-6-15-11-5-4-10(9-14)12(13)8-11/h4-5,8,15H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-4-(4-methoxybutylamino)benzonitrile?
2-bromo-4-(4-methoxybutylamino)benzonitrile has a molecular weight of 283.17 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-methoxybutylamino)benzonitrile is sourced from PubChem (CID 107276201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).