5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile

C12H15BrN2O — CID 97350205

IUPAC5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
SMILESC[C@@H](CCCO)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C12H15BrN2O/c1-9(3-2-6-16)15-12-5-4-11(13)7-10(12)8-14/h4-5,7,9,15-16H,2-3,6H2,1H3/t9-/m0/s1
InChIKeyNMMRABKFZJJXLN-VIFPVBQESA-N
MW283.17 g/mol
LogP2.89
Rot. Bonds5

About 5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile

5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile (PubChem CID 97350205) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
PubChem CID97350205
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
SMILESC[C@@H](CCCO)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C12H15BrN2O/c1-9(3-2-6-16)15-12-5-4-11(13)7-10(12)8-14/h4-5,7,9,15-16H,2-3,6H2,1H3/t9-/m0/s1
InChIKeyNMMRABKFZJJXLN-VIFPVBQESA-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile (CID 97350205) is 5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile is C[C@@H](CCCO)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile?
The InChIKey is NMMRABKFZJJXLN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-9(3-2-6-16)15-12-5-4-11(13)7-10(12)8-14/h4-5,7,9,15-16H,2-3,6H2,1H3/t9-/m0/s1.
What are the key properties of 5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile?
5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]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 5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile is sourced from PubChem (CID 97350205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).