2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile

C12H16N2O — CID 115130978

IUPAC2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile
SMILESCCc1cc(CNCC#N)ccc1OC
InChIInChI=1S/C12H16N2O/c1-3-11-8-10(9-14-7-6-13)4-5-12(11)15-2/h4-5,8,14H,3,7,9H2,1-2H3
InChIKeyDEDOFYUOPRHSNX-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.87
Rot. Bonds5

About 2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile

2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile (PubChem CID 115130978) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile
PubChem CID115130978
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile
SMILESCCc1cc(CNCC#N)ccc1OC
InChIInChI=1S/C12H16N2O/c1-3-11-8-10(9-14-7-6-13)4-5-12(11)15-2/h4-5,8,14H,3,7,9H2,1-2H3
InChIKeyDEDOFYUOPRHSNX-UHFFFAOYSA-N
XLogP1.87
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethyl-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 82224262
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
N-(cyanomethyl)-2-(5-ethyl-2-methoxyphenyl)acetamide
CID 96660374
2-cyano-N-[(3-ethyl-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 115175101
2-[(5-fluoro-2-methoxyphenyl)methylamino]acetonitrile
CID 115130950
2-(3-ethyl-4-methoxyanilino)acetonitrile
CID 115130737
2-amino-3-[(3-ethyl-4-methoxyphenyl)methylamino]propanoic acid
CID 115240676
(3-ethyl-4-methoxyphenyl)methanethiol
CID 82125341
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524
1-[[(3-ethyl-4-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242923
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131363
[3-[[(3-ethyl-4-methoxyphenyl)methylamino]methyl]oxetan-3-yl]methanol
CID 115248969

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile?
The IUPAC name of 2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile (CID 115130978) is 2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile?
The canonical SMILES for 2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile is CCc1cc(CNCC#N)ccc1OC.
What is the InChIKey of 2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile?
The InChIKey is DEDOFYUOPRHSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-11-8-10(9-14-7-6-13)4-5-12(11)15-2/h4-5,8,14H,3,7,9H2,1-2H3.
What are the key properties of 2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile?
2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile is sourced from PubChem (CID 115130978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).