3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile

C15H21N3O — CID 55018309

IUPAC3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile
SMILESCOc1cccc(C(CN)N(CCC#N)C2CC2)c1
InChIInChI=1S/C15H21N3O/c1-19-14-5-2-4-12(10-14)15(11-17)18(9-3-8-16)13-6-7-13/h2,4-5,10,13,15H,3,6-7,9,11,17H2,1H3
InChIKeyRTIRSIVVZGNNDW-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.07
Rot. Bonds7

About 3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile

3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile (PubChem CID 55018309) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile
PubChem CID55018309
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile
SMILESCOc1cccc(C(CN)N(CCC#N)C2CC2)c1
InChIInChI=1S/C15H21N3O/c1-19-14-5-2-4-12(10-14)15(11-17)18(9-3-8-16)13-6-7-13/h2,4-5,10,13,15H,3,6-7,9,11,17H2,1H3
InChIKeyRTIRSIVVZGNNDW-UHFFFAOYSA-N
XLogP2.07
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-N-ethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
CID 16783431
N-cyclopropyl-1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 61450741
(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
CID 9450069
N-ethyl-1-(3-methoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 43265559
1-(3-methoxyphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 55141844
3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
CID 4243106
1-(3-methoxyphenyl)-N-(1-methoxypropan-2-yl)-N-methylethane-1,2-diamine
CID 61453536
1-[[2-amino-1-(3-methoxyphenyl)ethyl]-methylamino]-2-methylpropan-2-ol
CID 79384884
(1S)-2-[(1R)-2-amino-1-(3-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 70378403
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
N,N-bis(2-cyanoethyl)-3-methoxybenzamide
CID 4626859
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile (CID 55018309) is 3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile is COc1cccc(C(CN)N(CCC#N)C2CC2)c1.
What is the InChIKey of 3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile?
The InChIKey is RTIRSIVVZGNNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-19-14-5-2-4-12(10-14)15(11-17)18(9-3-8-16)13-6-7-13/h2,4-5,10,13,15H,3,6-7,9,11,17H2,1H3.
What are the key properties of 3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile?
3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile has a molecular weight of 259.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(3-methoxyphenyl)ethyl]-cyclopropylamino]propanenitrile is sourced from PubChem (CID 55018309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).