1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile

C14H17BrN2O — CID 116911959

IUPAC1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(C(N(C)C)C2(C#N)CC2)cc1Br
InChIInChI=1S/C14H17BrN2O/c1-17(2)13(14(9-16)6-7-14)10-4-5-12(18-3)11(15)8-10/h4-5,8,13H,6-7H2,1-3H3
InChIKeyVVPSWQPUUNIWIQ-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.36
Rot. Bonds4

About 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile

1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile (PubChem CID 116911959) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile
PubChem CID116911959
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(C(N(C)C)C2(C#N)CC2)cc1Br
InChIInChI=1S/C14H17BrN2O/c1-17(2)13(14(9-16)6-7-14)10-4-5-12(18-3)11(15)8-10/h4-5,8,13H,6-7H2,1-3H3
InChIKeyVVPSWQPUUNIWIQ-UHFFFAOYSA-N
XLogP3.36
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79136999
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83926098
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82307677
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904801
(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 131168095
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
1,4-dibromo-2-[bromo-(3-bromo-4-methoxyphenyl)methyl]benzene
CID 63438155
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43769891
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol
CID 116908934
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile (CID 116911959) is 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile is COc1ccc(C(N(C)C)C2(C#N)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile?
The InChIKey is VVPSWQPUUNIWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-17(2)13(14(9-16)6-7-14)10-4-5-12(18-3)11(15)8-10/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile?
1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116911959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).