5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile

C14H13BrN2O — CID 82708078

IUPAC5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile
SMILESCCc1ccc(CNc2ccc(Br)cc2C#N)o1
InChIInChI=1S/C14H13BrN2O/c1-2-12-4-5-13(18-12)9-17-14-6-3-11(15)7-10(14)8-16/h3-7,17H,2,9H2,1H3
InChIKeyDLPJJCZPGUBMPW-UHFFFAOYSA-N
MW305.18 g/mol
LogP4.09
Rot. Bonds4

About 5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile

5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile (PubChem CID 82708078) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile
PubChem CID82708078
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile
SMILESCCc1ccc(CNc2ccc(Br)cc2C#N)o1
InChIInChI=1S/C14H13BrN2O/c1-2-12-4-5-13(18-12)9-17-14-6-3-11(15)7-10(14)8-16/h3-7,17H,2,9H2,1H3
InChIKeyDLPJJCZPGUBMPW-UHFFFAOYSA-N
XLogP4.09
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-ethylfuran-2-yl)methylamino]-5-fluorobenzonitrile
CID 82015552
5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
CID 82708772
5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile
CID 115909551
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
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5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976
2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911004
4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
CID 107797227
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
CID 114894110

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile (CID 82708078) is 5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile is CCc1ccc(CNc2ccc(Br)cc2C#N)o1.
What is the InChIKey of 5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile?
The InChIKey is DLPJJCZPGUBMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-2-12-4-5-13(18-12)9-17-14-6-3-11(15)7-10(14)8-16/h3-7,17H,2,9H2,1H3.
What are the key properties of 5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile?
5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile has a molecular weight of 305.18 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 82708078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).