4-bromo-2-(3-ethoxypropylamino)benzonitrile

C12H15BrN2O — CID 114901360

IUPAC4-bromo-2-(3-ethoxypropylamino)benzonitrile
SMILESCCOCCCNc1cc(Br)ccc1C#N
InChIInChI=1S/C12H15BrN2O/c1-2-16-7-3-6-15-12-8-11(13)5-4-10(12)9-14/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyNZGGNHCZNQMOHQ-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.16
Rot. Bonds6

About 4-bromo-2-(3-ethoxypropylamino)benzonitrile

4-bromo-2-(3-ethoxypropylamino)benzonitrile (PubChem CID 114901360) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-bromo-2-(3-ethoxypropylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-ethoxypropylamino)benzonitrile
PubChem CID114901360
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name4-bromo-2-(3-ethoxypropylamino)benzonitrile
SMILESCCOCCCNc1cc(Br)ccc1C#N
InChIInChI=1S/C12H15BrN2O/c1-2-16-7-3-6-15-12-8-11(13)5-4-10(12)9-14/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyNZGGNHCZNQMOHQ-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

4-bromo-2-(3-butoxypropylamino)benzonitrile
CID 114902214
4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 107798049
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile
CID 58445511
2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207
4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 114901682
4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
4-bromo-N-(3-ethoxypropyl)aniline
CID 65176368
4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine
CID 138465990
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
4-bromo-2-N-(2-ethoxyethyl)benzene-1,2-diamine
CID 65343271

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-ethoxypropylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(3-ethoxypropylamino)benzonitrile (CID 114901360) is 4-bromo-2-(3-ethoxypropylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3-ethoxypropylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(3-ethoxypropylamino)benzonitrile is CCOCCCNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(3-ethoxypropylamino)benzonitrile?
The InChIKey is NZGGNHCZNQMOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-2-16-7-3-6-15-12-8-11(13)5-4-10(12)9-14/h4-5,8,15H,2-3,6-7H2,1H3.
What are the key properties of 4-bromo-2-(3-ethoxypropylamino)benzonitrile?
4-bromo-2-(3-ethoxypropylamino)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 4-bromo-2-(3-ethoxypropylamino)benzonitrile is sourced from PubChem (CID 114901360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).