3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile

C14H19BrN2O2 — CID 104587232

IUPAC3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile
SMILESCOc1cc(CNCC(C)(C)C#N)cc(Br)c1OC
InChIInChI=1S/C14H19BrN2O2/c1-14(2,8-16)9-17-7-10-5-11(15)13(19-4)12(6-10)18-3/h5-6,17H,7,9H2,1-4H3
InChIKeyDFBYZECEWPEOMK-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.11
Rot. Bonds6

About 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile

3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile (PubChem CID 104587232) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile
PubChem CID104587232
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile
SMILESCOc1cc(CNCC(C)(C)C#N)cc(Br)c1OC
InChIInChI=1S/C14H19BrN2O2/c1-14(2,8-16)9-17-7-10-5-11(15)13(19-4)12(6-10)18-3/h5-6,17H,7,9H2,1-4H3
InChIKeyDFBYZECEWPEOMK-UHFFFAOYSA-N
XLogP3.11
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine
CID 63997065
3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587331
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128629
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253
1-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934145
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-bromophenyl)methanamine
CID 61402039
6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713067
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile
CID 133284743
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)methanamine
CID 43423608
1-(3-bromo-4,5-dimethoxyphenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735823

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile (CID 104587232) is 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile is COc1cc(CNCC(C)(C)C#N)cc(Br)c1OC.
What is the InChIKey of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is DFBYZECEWPEOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(2,8-16)9-17-7-10-5-11(15)13(19-4)12(6-10)18-3/h5-6,17H,7,9H2,1-4H3.
What are the key properties of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile?
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 327.22 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104587232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).