2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile

C14H16N2O — CID 62646548

IUPAC2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile
SMILESC#CCOc1ccccc1CNCC(C)C#N
InChIInChI=1S/C14H16N2O/c1-3-8-17-14-7-5-4-6-13(14)11-16-10-12(2)9-15/h1,4-7,12,16H,8,10-11H2,2H3
InChIKeyRWQYLUOMUZVRBO-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.95
Rot. Bonds6

About 2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile

2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile (PubChem CID 62646548) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile
PubChem CID62646548
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile
SMILESC#CCOc1ccccc1CNCC(C)C#N
InChIInChI=1S/C14H16N2O/c1-3-8-17-14-7-5-4-6-13(14)11-16-10-12(2)9-15/h1,4-7,12,16H,8,10-11H2,2H3
InChIKeyRWQYLUOMUZVRBO-UHFFFAOYSA-N
XLogP1.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 113320318
2-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 43078385
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
CID 115603324
1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 113472717
3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
CID 103527938
N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide
CID 119122185
1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110910791
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 28732455

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile?
The IUPAC name of 2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile (CID 62646548) is 2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile?
The canonical SMILES for 2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile is C#CCOc1ccccc1CNCC(C)C#N.
What is the InChIKey of 2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile?
The InChIKey is RWQYLUOMUZVRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-8-17-14-7-5-4-6-13(14)11-16-10-12(2)9-15/h1,4-7,12,16H,8,10-11H2,2H3.
What are the key properties of 2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile?
2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile has a molecular weight of 228.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile is sourced from PubChem (CID 62646548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).