2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile

C17H17BrN2O — CID 62496139

IUPAC2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile
SMILESCCCOc1cccc(C(C#N)Nc2ccccc2Br)c1
InChIInChI=1S/C17H17BrN2O/c1-2-10-21-14-7-5-6-13(11-14)17(12-19)20-16-9-4-3-8-15(16)18/h3-9,11,17,20H,2,10H2,1H3
InChIKeyLNRJZWUOOFRHIP-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.91
Rot. Bonds6

About 2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile

2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile (PubChem CID 62496139) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile
PubChem CID62496139
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile
SMILESCCCOc1cccc(C(C#N)Nc2ccccc2Br)c1
InChIInChI=1S/C17H17BrN2O/c1-2-10-21-14-7-5-6-13(11-14)17(12-19)20-16-9-4-3-8-15(16)18/h3-9,11,17,20H,2,10H2,1H3
InChIKeyLNRJZWUOOFRHIP-UHFFFAOYSA-N
XLogP4.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61210570
N-(2-bromophenyl)-1-(3-propoxyphenyl)ethane-1,2-diamine
CID 65384260
2-(2-bromoanilino)-2-(3-fluorophenyl)acetonitrile
CID 54887451
3-[(2-bromoanilino)-cyanomethyl]benzonitrile
CID 54886944
2-(cyclopropylamino)-2-(3-propoxyphenyl)acetonitrile
CID 55079116
2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile
CID 60988045
2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile
CID 61006456
1-(3-propoxyphenyl)prop-2-ynylhydrazine
CID 105315638
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158
2-(2-bromoanilino)-2-(4-propoxyphenyl)ethanol
CID 62497133
2-(2-bromoanilino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 113457122
2-(2-fluoroanilino)-2-(3-propoxyphenyl)ethanol
CID 62500445

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile (CID 62496139) is 2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile is CCCOc1cccc(C(C#N)Nc2ccccc2Br)c1.
What is the InChIKey of 2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile?
The InChIKey is LNRJZWUOOFRHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-2-10-21-14-7-5-6-13(11-14)17(12-19)20-16-9-4-3-8-15(16)18/h3-9,11,17,20H,2,10H2,1H3.
What are the key properties of 2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile?
2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile is sourced from PubChem (CID 62496139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).