5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile

C12H15BrN2O2 — CID 97350233

IUPAC5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile
SMILESCOC[C@H](O)CCNc1ccc(Br)cc1C#N
InChIInChI=1S/C12H15BrN2O2/c1-17-8-11(16)4-5-15-12-3-2-10(13)6-9(12)7-14/h2-3,6,11,15-16H,4-5,8H2,1H3/t11-/m1/s1
InChIKeyPUJCJLUJYRQUJW-LLVKDONJSA-N
MW299.17 g/mol
LogP2.13
Rot. Bonds6

About 5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile

5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile (PubChem CID 97350233) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile
PubChem CID97350233
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile
SMILESCOC[C@H](O)CCNc1ccc(Br)cc1C#N
InChIInChI=1S/C12H15BrN2O2/c1-17-8-11(16)4-5-15-12-3-2-10(13)6-9(12)7-14/h2-3,6,11,15-16H,4-5,8H2,1H3/t11-/m1/s1
InChIKeyPUJCJLUJYRQUJW-LLVKDONJSA-N
XLogP2.13
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[[(3S)-3-hydroxy-4-methoxybutyl]amino]benzonitrile
CID 97350234
4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol
CID 103875738
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
3-bromo-5-[(3-hydroxy-4-methoxybutyl)amino]benzonitrile
CID 114163749
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
4-(4-amino-2-iodoanilino)-1-methoxybutan-2-ol
CID 106243071
4-[(5-amino-3-bromoquinolin-8-yl)amino]-1-methoxybutan-2-ol
CID 106243456
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
4-(2-amino-5-methylanilino)-1-methoxybutan-2-ol
CID 106243145
2-chloro-6-[(3-hydroxy-4-methoxybutyl)amino]pyridine-4-carbonitrile
CID 106248382

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile (CID 97350233) is 5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile is COC[C@H](O)CCNc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile?
The InChIKey is PUJCJLUJYRQUJW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-17-8-11(16)4-5-15-12-3-2-10(13)6-9(12)7-14/h2-3,6,11,15-16H,4-5,8H2,1H3/t11-/m1/s1.
What are the key properties of 5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile?
5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile has a molecular weight of 299.17 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile is sourced from PubChem (CID 97350233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).