3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile

C14H17BrN2O — CID 62036209

IUPAC3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O/c1-11(2)17(9-3-8-16)10-14(18)12-4-6-13(15)7-5-12/h4-7,11H,3,9-10H2,1-2H3
InChIKeyGZAHRJNHTGILLO-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.26
Rot. Bonds6

About 3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile

3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile (PubChem CID 62036209) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
PubChem CID62036209
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O/c1-11(2)17(9-3-8-16)10-14(18)12-4-6-13(15)7-5-12/h4-7,11H,3,9-10H2,1-2H3
InChIKeyGZAHRJNHTGILLO-UHFFFAOYSA-N
XLogP3.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile (CID 62036209) is 3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile?
The InChIKey is GZAHRJNHTGILLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-11(2)17(9-3-8-16)10-14(18)12-4-6-13(15)7-5-12/h4-7,11H,3,9-10H2,1-2H3.
What are the key properties of 3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile?
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile has a molecular weight of 309.21 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 62036209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).