3-bromo-5-(3-butoxypropylamino)benzonitrile

C14H19BrN2O — CID 102817372

IUPAC3-bromo-5-(3-butoxypropylamino)benzonitrile
SMILESCCCCOCCCNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H19BrN2O/c1-2-3-6-18-7-4-5-17-14-9-12(11-16)8-13(15)10-14/h8-10,17H,2-7H2,1H3
InChIKeyLXOSDPUHWFOWKQ-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.94
Rot. Bonds8

About 3-bromo-5-(3-butoxypropylamino)benzonitrile

3-bromo-5-(3-butoxypropylamino)benzonitrile (PubChem CID 102817372) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-bromo-5-(3-butoxypropylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-butoxypropylamino)benzonitrile
PubChem CID102817372
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-bromo-5-(3-butoxypropylamino)benzonitrile
SMILESCCCCOCCCNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H19BrN2O/c1-2-3-6-18-7-4-5-17-14-9-12(11-16)8-13(15)10-14/h8-10,17H,2-7H2,1H3
InChIKeyLXOSDPUHWFOWKQ-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.94
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

3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
2-[2-(3-bromo-5-cyanoanilino)ethoxy]acetamide
CID 114162215
3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
CID 102816035
4-bromo-2-(3-butoxypropylamino)benzonitrile
CID 114902214
3-bromo-5-[(3-hydroxy-4-methoxybutyl)amino]benzonitrile
CID 114163749
3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 102817309
3-bromo-5-(2-cyclopentylethylamino)benzonitrile
CID 102815486
N-(3-butoxypropyl)-2,6-dimethylpyridin-4-amine
CID 114272189
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
N-(2-butoxyethyl)-3,5-dimethylaniline
CID 61483002
3-bromo-5-(cyclohexylmethylamino)benzonitrile
CID 102815338

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-butoxypropylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(3-butoxypropylamino)benzonitrile (CID 102817372) is 3-bromo-5-(3-butoxypropylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(3-butoxypropylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(3-butoxypropylamino)benzonitrile is CCCCOCCCNc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(3-butoxypropylamino)benzonitrile?
The InChIKey is LXOSDPUHWFOWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-2-3-6-18-7-4-5-17-14-9-12(11-16)8-13(15)10-14/h8-10,17H,2-7H2,1H3.
What are the key properties of 3-bromo-5-(3-butoxypropylamino)benzonitrile?
3-bromo-5-(3-butoxypropylamino)benzonitrile has a molecular weight of 311.22 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-butoxypropylamino)benzonitrile is sourced from PubChem (CID 102817372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).