3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile

C14H19BrN2O — CID 115231335

IUPAC3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCOc1ccc(C(C)(C)CNCCC#N)cc1Br
InChIInChI=1S/C14H19BrN2O/c1-14(2,10-17-8-4-7-16)11-5-6-13(18-3)12(15)9-11/h5-6,9,17H,4,8,10H2,1-3H3
InChIKeyDCJWPFHCLIMWER-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.24
Rot. Bonds6

About 3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile

3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile (PubChem CID 115231335) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
PubChem CID115231335
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCOc1ccc(C(C)(C)CNCCC#N)cc1Br
InChIInChI=1S/C14H19BrN2O/c1-14(2,10-17-8-4-7-16)11-5-6-13(18-3)12(15)9-11/h5-6,9,17H,4,8,10H2,1-3H3
InChIKeyDCJWPFHCLIMWER-UHFFFAOYSA-N
XLogP3.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120194
2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131477
4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232125
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152172
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231328
3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231332
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-hydroxyacetamide
CID 115140275
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176120

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile?
The IUPAC name of 3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile (CID 115231335) is 3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile is COc1ccc(C(C)(C)CNCCC#N)cc1Br.
What is the InChIKey of 3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile?
The InChIKey is DCJWPFHCLIMWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-14(2,10-17-8-4-7-16)11-5-6-13(18-3)12(15)9-11/h5-6,9,17H,4,8,10H2,1-3H3.
What are the key properties of 3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile?
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile has a molecular weight of 311.22 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile is sourced from PubChem (CID 115231335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).