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

C14H21N3O — CID 55022271

IUPAC3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile
SMILESCOc1ccccc1C(C(C)N)N(C)CCC#N
InChIInChI=1S/C14H21N3O/c1-11(16)14(17(2)10-6-9-15)12-7-4-5-8-13(12)18-3/h4-5,7-8,11,14H,6,10,16H2,1-3H3
InChIKeyODRZCZFEMBBZFN-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.93
Rot. Bonds6

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

3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile (PubChem CID 55022271) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile
PubChem CID55022271
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile
SMILESCOc1ccccc1C(C(C)N)N(C)CCC#N
InChIInChI=1S/C14H21N3O/c1-11(16)14(17(2)10-6-9-15)12-7-4-5-8-13(12)18-3/h4-5,7-8,11,14H,6,10,16H2,1-3H3
InChIKeyODRZCZFEMBBZFN-UHFFFAOYSA-N
XLogP1.93
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile
CID 55018083
3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile
CID 55022343
1-N-(cyclopropylmethyl)-1-(2-methoxyphenyl)-1-N-methylpropane-1,2-diamine
CID 55021597
3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile
CID 65487029
3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
CID 55016997
1-[[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]methyl]cyclopentan-1-ol
CID 114948138
N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide
CID 94157322
3-[2-(1-aminoethyl)-N-methylanilino]propanenitrile
CID 43188866
1-(2-methoxyphenyl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
CID 81036559
3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
CID 43183181
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
N-(4-amino-2-methoxyphenyl)-2-[2-cyanoethyl(methyl)amino]propanamide
CID 43186146

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile (CID 55022271) is 3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile is COc1ccccc1C(C(C)N)N(C)CCC#N.
What is the InChIKey of 3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile?
The InChIKey is ODRZCZFEMBBZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(16)14(17(2)10-6-9-15)12-7-4-5-8-13(12)18-3/h4-5,7-8,11,14H,6,10,16H2,1-3H3.
What are the key properties of 3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile?
3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile has a molecular weight of 247.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile is sourced from PubChem (CID 55022271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).