3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile

C17H17BrN2O — CID 60688873

IUPAC3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile
SMILESCOc1ccc(Br)cc1CN(CCC#N)c1ccccc1
InChIInChI=1S/C17H17BrN2O/c1-21-17-9-8-15(18)12-14(17)13-20(11-5-10-19)16-6-3-2-4-7-16/h2-4,6-9,12H,5,11,13H2,1H3
InChIKeyCTLFZPZNICVYEB-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.38
Rot. Bonds6

About 3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile

3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile (PubChem CID 60688873) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile
PubChem CID60688873
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile
SMILESCOc1ccc(Br)cc1CN(CCC#N)c1ccccc1
InChIInChI=1S/C17H17BrN2O/c1-21-17-9-8-15(18)12-14(17)13-20(11-5-10-19)16-6-3-2-4-7-16/h2-4,6-9,12H,5,11,13H2,1H3
InChIKeyCTLFZPZNICVYEB-UHFFFAOYSA-N
XLogP4.38
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile
CID 29042087
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile
CID 106863435
N-[(5-bromo-2-methoxyphenyl)methyl]-N-propylpropan-1-amine
CID 55026913
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-phenylethanamine
CID 782861
3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
CID 105403421
3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
CID 20552649
2-[(5-bromo-2-methoxyphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 30983525
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile
CID 21455630

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile (CID 60688873) is 3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile is COc1ccc(Br)cc1CN(CCC#N)c1ccccc1.
What is the InChIKey of 3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile?
The InChIKey is CTLFZPZNICVYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-21-17-9-8-15(18)12-14(17)13-20(11-5-10-19)16-6-3-2-4-7-16/h2-4,6-9,12H,5,11,13H2,1H3.
What are the key properties of 3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile?
3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile has a molecular weight of 345.24 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile is sourced from PubChem (CID 60688873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).