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

C14H19BrN2O — CID 114902214

IUPAC4-bromo-2-(3-butoxypropylamino)benzonitrile
SMILESCCCCOCCCNc1cc(Br)ccc1C#N
InChIInChI=1S/C14H19BrN2O/c1-2-3-8-18-9-4-7-17-14-10-13(15)6-5-12(14)11-16/h5-6,10,17H,2-4,7-9H2,1H3
InChIKeyKEGFCHZJUSLAPB-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.94
Rot. Bonds8

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

4-bromo-2-(3-butoxypropylamino)benzonitrile (PubChem CID 114902214) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-bromo-2-(3-butoxypropylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-butoxypropylamino)benzonitrile
PubChem CID114902214
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name4-bromo-2-(3-butoxypropylamino)benzonitrile
SMILESCCCCOCCCNc1cc(Br)ccc1C#N
InChIInChI=1S/C14H19BrN2O/c1-2-3-8-18-9-4-7-17-14-10-13(15)6-5-12(14)11-16/h5-6,10,17H,2-4,7-9H2,1H3
InChIKeyKEGFCHZJUSLAPB-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

4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 107798049
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207
4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 114901682
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
3-bromo-5-(3-butoxypropylamino)benzonitrile
CID 102817372
4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
3-(3-propoxypropylamino)pyridine-4-carbonitrile
CID 82942075
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
4-chloro-2-(decylamino)benzonitrile
CID 64919418

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-butoxypropylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(3-butoxypropylamino)benzonitrile (CID 114902214) is 4-bromo-2-(3-butoxypropylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3-butoxypropylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(3-butoxypropylamino)benzonitrile is CCCCOCCCNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(3-butoxypropylamino)benzonitrile?
The InChIKey is KEGFCHZJUSLAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-2-3-8-18-9-4-7-17-14-10-13(15)6-5-12(14)11-16/h5-6,10,17H,2-4,7-9H2,1H3.
What are the key properties of 4-bromo-2-(3-butoxypropylamino)benzonitrile?
4-bromo-2-(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 4-bromo-2-(3-butoxypropylamino)benzonitrile is sourced from PubChem (CID 114902214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).