4-amino-2-(3-bromopropyl)benzonitrile

C10H11BrN2 — CID 131010342

IUPAC4-amino-2-(3-bromopropyl)benzonitrile
SMILESN#Cc1ccc(N)cc1CCCBr
InChIInChI=1S/C10H11BrN2/c11-5-1-2-8-6-10(13)4-3-9(8)7-12/h3-4,6H,1-2,5,13H2
InChIKeyTZKDDSAJKMBXOM-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.47
Rot. Bonds3

About 4-amino-2-(3-bromopropyl)benzonitrile

4-amino-2-(3-bromopropyl)benzonitrile (PubChem CID 131010342) has the molecular formula C10H11BrN2 and a molecular weight of 239.12 g/mol. Its IUPAC name is 4-amino-2-(3-bromopropyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-(3-bromopropyl)benzonitrile
PubChem CID131010342
Molecular FormulaC10H11BrN2
Molecular Weight239.12 g/mol
Exact Mass238.01
IUPAC Name4-amino-2-(3-bromopropyl)benzonitrile
SMILESN#Cc1ccc(N)cc1CCCBr
InChIInChI=1S/C10H11BrN2/c11-5-1-2-8-6-10(13)4-3-9(8)7-12/h3-4,6H,1-2,5,13H2
InChIKeyTZKDDSAJKMBXOM-UHFFFAOYSA-N
XLogP2.47
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromopropyl)-4-methylbenzonitrile
CID 118842216
4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile
CID 168876588
4-amino-2-(4-bromobut-1-enyl)benzonitrile
CID 170497406
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
3-bromo-4-(3-bromopropyl)benzonitrile
CID 130849742
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
5-amino-2-(hydroxymethyl)benzonitrile
CID 91883278
5-(3-bromopropyl)-2-methylbenzonitrile
CID 130779201
5-(3-bromopropyl)-2-sulfanylbenzonitrile
CID 131169291
2-(2-bromoethyl)benzonitrile
CID 57227888

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-bromopropyl)benzonitrile?
The IUPAC name of 4-amino-2-(3-bromopropyl)benzonitrile (CID 131010342) is 4-amino-2-(3-bromopropyl)benzonitrile.
What is the SMILES notation for 4-amino-2-(3-bromopropyl)benzonitrile?
The canonical SMILES for 4-amino-2-(3-bromopropyl)benzonitrile is N#Cc1ccc(N)cc1CCCBr.
What is the InChIKey of 4-amino-2-(3-bromopropyl)benzonitrile?
The InChIKey is TZKDDSAJKMBXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2/c11-5-1-2-8-6-10(13)4-3-9(8)7-12/h3-4,6H,1-2,5,13H2.
What are the key properties of 4-amino-2-(3-bromopropyl)benzonitrile?
4-amino-2-(3-bromopropyl)benzonitrile has a molecular weight of 239.12 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-bromopropyl)benzonitrile is sourced from PubChem (CID 131010342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).