3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile

C14H13BrN2O — CID 37421336

IUPAC3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1ccc(Br)o1
InChIInChI=1S/C14H13BrN2O/c1-17(10-13-5-6-14(15)18-13)9-12-4-2-3-11(7-12)8-16/h2-7H,9-10H2,1H3
InChIKeyHFOHLLTZLCLBAN-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.55
Rot. Bonds4

About 3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile

3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile (PubChem CID 37421336) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile
PubChem CID37421336
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1ccc(Br)o1
InChIInChI=1S/C14H13BrN2O/c1-17(10-13-5-6-14(15)18-13)9-12-4-2-3-11(7-12)8-16/h2-7H,9-10H2,1H3
InChIKeyHFOHLLTZLCLBAN-UHFFFAOYSA-N
XLogP3.55
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 62970029
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carbohydrazide
CID 63585765
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
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3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
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3-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzonitrile
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3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696115
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 62982958

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile (CID 37421336) is 3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)Cc1ccc(Br)o1.
What is the InChIKey of 3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is HFOHLLTZLCLBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-17(10-13-5-6-14(15)18-13)9-12-4-2-3-11(7-12)8-16/h2-7H,9-10H2,1H3.
What are the key properties of 3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile?
3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 305.18 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 37421336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).