2-bromo-6-(3-hydroxypentylamino)benzonitrile

C12H15BrN2O — CID 114881411

IUPAC2-bromo-6-(3-hydroxypentylamino)benzonitrile
SMILESCCC(O)CCNc1cccc(Br)c1C#N
InChIInChI=1S/C12H15BrN2O/c1-2-9(16)6-7-15-12-5-3-4-11(13)10(12)8-14/h3-5,9,15-16H,2,6-7H2,1H3
InChIKeyVSZJHVJKEDVBAO-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.89
Rot. Bonds5

About 2-bromo-6-(3-hydroxypentylamino)benzonitrile

2-bromo-6-(3-hydroxypentylamino)benzonitrile (PubChem CID 114881411) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-bromo-6-(3-hydroxypentylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-hydroxypentylamino)benzonitrile
PubChem CID114881411
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name2-bromo-6-(3-hydroxypentylamino)benzonitrile
SMILESCCC(O)CCNc1cccc(Br)c1C#N
InChIInChI=1S/C12H15BrN2O/c1-2-9(16)6-7-15-12-5-3-4-11(13)10(12)8-14/h3-5,9,15-16H,2,6-7H2,1H3
InChIKeyVSZJHVJKEDVBAO-UHFFFAOYSA-N
XLogP2.89
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 107153383
2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
CID 114880409
2-bromo-6-[2-(dimethylamino)ethylamino]benzonitrile
CID 114880402
2-bromo-6-(2-methylsulfonylethylamino)benzonitrile
CID 114880667
2-(3-bromo-2-cyanoanilino)ethanesulfonamide
CID 114880630
2-bromo-6-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 114880954
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-hydroxypentylamino)benzonitrile?
The IUPAC name of 2-bromo-6-(3-hydroxypentylamino)benzonitrile (CID 114881411) is 2-bromo-6-(3-hydroxypentylamino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-hydroxypentylamino)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-hydroxypentylamino)benzonitrile is CCC(O)CCNc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(3-hydroxypentylamino)benzonitrile?
The InChIKey is VSZJHVJKEDVBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-2-9(16)6-7-15-12-5-3-4-11(13)10(12)8-14/h3-5,9,15-16H,2,6-7H2,1H3.
What are the key properties of 2-bromo-6-(3-hydroxypentylamino)benzonitrile?
2-bromo-6-(3-hydroxypentylamino)benzonitrile has a molecular weight of 283.17 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-hydroxypentylamino)benzonitrile is sourced from PubChem (CID 114881411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).