3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile

C10H13BrN2O — CID 104587447

IUPAC3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCc1occc1Br
InChIInChI=1S/C10H13BrN2O/c1-10(2,6-12)7-13-5-9-8(11)3-4-14-9/h3-4,13H,5,7H2,1-2H3
InChIKeyZJDKDJBIYKJNBD-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.68
Rot. Bonds4

About 3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile

3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile (PubChem CID 104587447) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile
PubChem CID104587447
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCc1occc1Br
InChIInChI=1S/C10H13BrN2O/c1-10(2,6-12)7-13-5-9-8(11)3-4-14-9/h3-4,13H,5,7H2,1-2H3
InChIKeyZJDKDJBIYKJNBD-UHFFFAOYSA-N
XLogP2.68
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine
CID 103868568
3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587331
N-[(3-bromofuran-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529690
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile
CID 104587144
3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587185
1-(3-bromofuran-2-yl)-N-methoxymethanamine
CID 106885458
N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 103675162
2,2-dimethyl-3-[(2-methylphenyl)methylamino]propanenitrile
CID 104587184
1-(3-bromofuran-2-yl)-N-[(1-propylcyclopropyl)methyl]methanamine
CID 103762058
3-[(3-bromofuran-2-yl)methylamino]propanoic acid
CID 106885107
2-[(3-bromofuran-2-yl)methylamino]-3-methoxybenzonitrile
CID 107467156
N-[2-(3-bromofuran-2-yl)ethyl]-2-methylpropan-2-amine
CID 63941487

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile (CID 104587447) is 3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile is CC(C)(C#N)CNCc1occc1Br.
What is the InChIKey of 3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is ZJDKDJBIYKJNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-10(2,6-12)7-13-5-9-8(11)3-4-14-9/h3-4,13H,5,7H2,1-2H3.
What are the key properties of 3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile?
3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 257.13 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104587447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).