6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile

C22H20BrN3O — CID 22105645

IUPAC6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
SMILESCCN(Cc1cc(Br)ccc1OCc1ccccc1)c1ccc(C#N)cn1
InChIInChI=1S/C22H20BrN3O/c1-2-26(22-11-8-18(13-24)14-25-22)15-19-12-20(23)9-10-21(19)27-16-17-6-4-3-5-7-17/h3-12,14H,2,15-16H2,1H3
InChIKeyFKBZDVIISQDTCM-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.32
Rot. Bonds7

About 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile

6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile (PubChem CID 22105645) has the molecular formula C22H20BrN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
PubChem CID22105645
Molecular FormulaC22H20BrN3O
Molecular Weight422.33 g/mol
Exact Mass421.08
IUPAC Name6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
SMILESCCN(Cc1cc(Br)ccc1OCc1ccccc1)c1ccc(C#N)cn1
InChIInChI=1S/C22H20BrN3O/c1-2-26(22-11-8-18(13-24)14-25-22)15-19-12-20(23)9-10-21(19)27-16-17-6-4-3-5-7-17/h3-12,14H,2,15-16H2,1H3
InChIKeyFKBZDVIISQDTCM-UHFFFAOYSA-N
XLogP5.32
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 22622546
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
CID 22105639
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide
CID 22105644
4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 2440173
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
6-[benzyl(methyl)amino]pyridine-3-carbonitrile
CID 24690148
6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid
CID 22105580
3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882737
ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate
CID 22105557

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile (CID 22105645) is 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile is CCN(Cc1cc(Br)ccc1OCc1ccccc1)c1ccc(C#N)cn1.
What is the InChIKey of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile?
The InChIKey is FKBZDVIISQDTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O/c1-2-26(22-11-8-18(13-24)14-25-22)15-19-12-20(23)9-10-21(19)27-16-17-6-4-3-5-7-17/h3-12,14H,2,15-16H2,1H3.
What are the key properties of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile?
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile has a molecular weight of 422.33 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 22105645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).