2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile

C13H17BrN2O2 — CID 54887415

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile
SMILESCOc1cc(C(C#N)NCC(C)C)cc(Br)c1O
InChIInChI=1S/C13H17BrN2O2/c1-8(2)7-16-11(6-15)9-4-10(14)13(17)12(5-9)18-3/h4-5,8,11,16-17H,7H2,1-3H3
InChIKeyVBGBJLGYLGTFNE-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.97
Rot. Bonds5

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile (PubChem CID 54887415) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile
PubChem CID54887415
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile
SMILESCOc1cc(C(C#N)NCC(C)C)cc(Br)c1O
InChIInChI=1S/C13H17BrN2O2/c1-8(2)7-16-11(6-15)9-4-10(14)13(17)12(5-9)18-3/h4-5,8,11,16-17H,7H2,1-3H3
InChIKeyVBGBJLGYLGTFNE-UHFFFAOYSA-N
XLogP2.97
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile
CID 60998251
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987649
2-(4-hydroxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 61005792
2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 82020046
4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226160
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859246
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 84817786
2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 43115147
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile
CID 62646746
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366
4-[(1S)-1-amino-3-hydroxypropyl]-2-bromo-6-methoxyphenol
CID 171226166

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile (CID 54887415) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile is COc1cc(C(C#N)NCC(C)C)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile?
The InChIKey is VBGBJLGYLGTFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8(2)7-16-11(6-15)9-4-10(14)13(17)12(5-9)18-3/h4-5,8,11,16-17H,7H2,1-3H3.
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile has a molecular weight of 313.20 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile is sourced from PubChem (CID 54887415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).