3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile

C14H20N2O — CID 65487029

IUPAC3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile
SMILESCOc1ccccc1CC(C)N(C)CCC#N
InChIInChI=1S/C14H20N2O/c1-12(16(2)10-6-9-15)11-13-7-4-5-8-14(13)17-3/h4-5,7-8,12H,6,10-11H2,1-3H3
InChIKeyBTMXQQPGEURRIV-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.47
Rot. Bonds6

About 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile

3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile (PubChem CID 65487029) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile
PubChem CID65487029
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile
SMILESCOc1ccccc1CC(C)N(C)CCC#N
InChIInChI=1S/C14H20N2O/c1-12(16(2)10-6-9-15)11-13-7-4-5-8-14(13)17-3/h4-5,7-8,12H,6,10-11H2,1-3H3
InChIKeyBTMXQQPGEURRIV-UHFFFAOYSA-N
XLogP2.47
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(2-methoxyphenyl)propan-2-yl-methylamino]pentan-1-ol
CID 65486301
4-[1-(2-methoxyphenyl)propan-2-yl-methylamino]-2-methylbutan-2-ol
CID 79361996
3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile
CID 55022271
1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbutane-1,2-diamine
CID 65487594
N-(cyanomethyl)-N'-[1-(2-methoxyphenyl)propan-2-yl]-N'-methyloxamide
CID 65486876
2-amino-4-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanoic acid
CID 65486323
N'-hydroxy-4-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanimidamide
CID 77070449
N-(1-cyclopropylethyl)-N'-[1-(2-methoxyphenyl)propan-2-yl]-N'-methylethane-1,2-diamine
CID 65487899
4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylbut-2-en-1-amine
CID 77070468
1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66454325
N-[(4-iodophenyl)methyl]-1-(2-methoxyphenyl)-N-methylpropan-2-amine
CID 65486312
2-[(2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60646378

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile?
The IUPAC name of 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile (CID 65487029) is 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile.
What is the SMILES notation for 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile?
The canonical SMILES for 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile is COc1ccccc1CC(C)N(C)CCC#N.
What is the InChIKey of 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile?
The InChIKey is BTMXQQPGEURRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-12(16(2)10-6-9-15)11-13-7-4-5-8-14(13)17-3/h4-5,7-8,12H,6,10-11H2,1-3H3.
What are the key properties of 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile?
3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile is sourced from PubChem (CID 65487029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).