3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile

C13H18BrN3 — CID 55022343

IUPAC3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile
SMILESCC(N)C(c1ccccc1Br)N(C)CCC#N
InChIInChI=1S/C13H18BrN3/c1-10(16)13(17(2)9-5-8-15)11-6-3-4-7-12(11)14/h3-4,6-7,10,13H,5,9,16H2,1-2H3
InChIKeyVPZSDYYIQVLTPY-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.68
Rot. Bonds5

About 3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile

3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile (PubChem CID 55022343) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile
PubChem CID55022343
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile
SMILESCC(N)C(c1ccccc1Br)N(C)CCC#N
InChIInChI=1S/C13H18BrN3/c1-10(16)13(17(2)9-5-8-15)11-6-3-4-7-12(11)14/h3-4,6-7,10,13H,5,9,16H2,1-2H3
InChIKeyVPZSDYYIQVLTPY-UHFFFAOYSA-N
XLogP2.68
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile
CID 55018083
3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile
CID 55022271
1-(2-bromophenyl)-1-N-[3-(dimethylamino)propyl]-1-N-methylpropane-1,2-diamine
CID 63694266
1-(2-bromophenyl)-1-N-butyl-1-N-methylpropane-1,2-diamine
CID 55023020
1-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]-2-methylpropan-2-ol
CID 79384269
1-(2-bromophenyl)-1-N-butan-2-yl-1-N-methylpropane-1,2-diamine
CID 55022779
3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
CID 55016997
3-[2-(1-aminoethyl)-N-methylanilino]propanenitrile
CID 43188866
1-(2-bromophenyl)-1-N-methyl-1-N-(3-methylbutan-2-yl)propane-1,2-diamine
CID 55022491
2-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]-N-ethylacetamide
CID 55022786
1-(2-bromophenyl)-1-N-(2-methoxyethyl)-1-N-propan-2-ylpropane-1,2-diamine
CID 82949019
2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile
CID 116913837

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile (CID 55022343) is 3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile is CC(N)C(c1ccccc1Br)N(C)CCC#N.
What is the InChIKey of 3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile?
The InChIKey is VPZSDYYIQVLTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-10(16)13(17(2)9-5-8-15)11-6-3-4-7-12(11)14/h3-4,6-7,10,13H,5,9,16H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile?
3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile has a molecular weight of 296.21 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile is sourced from PubChem (CID 55022343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).