4-(4-aminobutylamino)-2-bromobenzonitrile

C11H14BrN3 — CID 107278491

IUPAC4-(4-aminobutylamino)-2-bromobenzonitrile
SMILESN#Cc1ccc(NCCCCN)cc1Br
InChIInChI=1S/C11H14BrN3/c12-11-7-10(4-3-9(11)8-14)15-6-2-1-5-13/h3-4,7,15H,1-2,5-6,13H2
InChIKeyKRSGHSSINJPLSQ-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.47
Rot. Bonds5

About 4-(4-aminobutylamino)-2-bromobenzonitrile

4-(4-aminobutylamino)-2-bromobenzonitrile (PubChem CID 107278491) has the molecular formula C11H14BrN3 and a molecular weight of 268.16 g/mol. Its IUPAC name is 4-(4-aminobutylamino)-2-bromobenzonitrile.

Molecular Properties

Compound Name4-(4-aminobutylamino)-2-bromobenzonitrile
PubChem CID107278491
Molecular FormulaC11H14BrN3
Molecular Weight268.16 g/mol
Exact Mass267.04
IUPAC Name4-(4-aminobutylamino)-2-bromobenzonitrile
SMILESN#Cc1ccc(NCCCCN)cc1Br
InChIInChI=1S/C11H14BrN3/c12-11-7-10(4-3-9(11)8-14)15-6-2-1-5-13/h3-4,7,15H,1-2,5-6,13H2
InChIKeyKRSGHSSINJPLSQ-UHFFFAOYSA-N
XLogP2.47
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.47
H-Bond Donors ≤ 52
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-(4-methoxybutylamino)benzonitrile
CID 107276201
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
2-bromo-4-[(2-fluorophenyl)methylamino]benzonitrile
CID 107275835
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
3-(4-aminobutylamino)benzonitrile
CID 94253346
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
2-bromo-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 114139092

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutylamino)-2-bromobenzonitrile?
The IUPAC name of 4-(4-aminobutylamino)-2-bromobenzonitrile (CID 107278491) is 4-(4-aminobutylamino)-2-bromobenzonitrile.
What is the SMILES notation for 4-(4-aminobutylamino)-2-bromobenzonitrile?
The canonical SMILES for 4-(4-aminobutylamino)-2-bromobenzonitrile is N#Cc1ccc(NCCCCN)cc1Br.
What is the InChIKey of 4-(4-aminobutylamino)-2-bromobenzonitrile?
The InChIKey is KRSGHSSINJPLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3/c12-11-7-10(4-3-9(11)8-14)15-6-2-1-5-13/h3-4,7,15H,1-2,5-6,13H2.
What are the key properties of 4-(4-aminobutylamino)-2-bromobenzonitrile?
4-(4-aminobutylamino)-2-bromobenzonitrile has a molecular weight of 268.16 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylamino)-2-bromobenzonitrile is sourced from PubChem (CID 107278491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).