3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile

C12H15BrN2O2 — CID 106161690

IUPAC3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
SMILESCOCC(CCO)Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H15BrN2O2/c1-17-8-11(2-3-16)15-12-5-9(7-14)4-10(13)6-12/h4-6,11,15-16H,2-3,8H2,1H3
InChIKeyWAYOCFLOCKEIDX-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.13
Rot. Bonds6

About 3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile

3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile (PubChem CID 106161690) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
PubChem CID106161690
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
SMILESCOCC(CCO)Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H15BrN2O2/c1-17-8-11(2-3-16)15-12-5-9(7-14)4-10(13)6-12/h4-6,11,15-16H,2-3,8H2,1H3
InChIKeyWAYOCFLOCKEIDX-UHFFFAOYSA-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

3-bromo-5-[(3-hydroxy-4-methoxybutyl)amino]benzonitrile
CID 114163749
3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile
CID 114100205
3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106158221
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile
CID 102815675
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile
CID 106189087
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
methyl 2-(3-bromo-5-cyanoanilino)acetate
CID 102815053
3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile
CID 131081660
2-(3-bromo-5-cyanoanilino)-N-ethylpropanamide
CID 102815690
4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
CID 106159598
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
CID 106157996

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile (CID 106161690) is 3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile is COCC(CCO)Nc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile?
The InChIKey is WAYOCFLOCKEIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-17-8-11(2-3-16)15-12-5-9(7-14)4-10(13)6-12/h4-6,11,15-16H,2-3,8H2,1H3.
What are the key properties of 3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile?
3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)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 3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile is sourced from PubChem (CID 106161690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).