3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile

C15H14BrN3O — CID 115960853

IUPAC3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1cc(Br)cc(CN)c1OCc1cccnc1C#N
InChIInChI=1S/C15H14BrN3O/c1-10-5-13(16)6-12(7-17)15(10)20-9-11-3-2-4-19-14(11)8-18/h2-6H,7,9,17H2,1H3
InChIKeyNJSDWFKIWFWMOW-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.06
Rot. Bonds4

About 3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile

3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 115960853) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile
PubChem CID115960853
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1cc(Br)cc(CN)c1OCc1cccnc1C#N
InChIInChI=1S/C15H14BrN3O/c1-10-5-13(16)6-12(7-17)15(10)20-9-11-3-2-4-19-14(11)8-18/h2-6H,7,9,17H2,1H3
InChIKeyNJSDWFKIWFWMOW-UHFFFAOYSA-N
XLogP3.06
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 55128345
3-[[2-(aminomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55205880
2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile
CID 115962742
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 62894966
2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
CID 22688264
[5-bromo-2-[(2-fluoro-3-methoxyphenyl)methoxy]-3-methylphenyl]methanamine
CID 104791340
3-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62888583
3-[(2-methylpropan-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62919079
3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile
CID 103289458
[5-bromo-2-[(2-methoxy-3-pyridinyl)methoxy]-3-methylphenyl]methanol
CID 115962124
3-[[2-(2-aminoethyl)-6-fluorophenoxy]methyl]pyridine-2-carbonitrile
CID 115957951
3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62920278

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile (CID 115960853) is 3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile is Cc1cc(Br)cc(CN)c1OCc1cccnc1C#N.
What is the InChIKey of 3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is NJSDWFKIWFWMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-10-5-13(16)6-12(7-17)15(10)20-9-11-3-2-4-19-14(11)8-18/h2-6H,7,9,17H2,1H3.
What are the key properties of 3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile?
3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 115960853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).