2-[(4-ethylphenyl)methyl-methylamino]acetonitrile

C12H16N2 — CID 60700013

IUPAC2-[(4-ethylphenyl)methyl-methylamino]acetonitrile
SMILESCCc1ccc(CN(C)CC#N)cc1
InChIInChI=1S/C12H16N2/c1-3-11-4-6-12(7-5-11)10-14(2)9-8-13/h4-7H,3,9-10H2,1-2H3
InChIKeyKEZMURQGILMBJX-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.20
Rot. Bonds4

About 2-[(4-ethylphenyl)methyl-methylamino]acetonitrile

2-[(4-ethylphenyl)methyl-methylamino]acetonitrile (PubChem CID 60700013) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl-methylamino]acetonitrile
PubChem CID60700013
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-[(4-ethylphenyl)methyl-methylamino]acetonitrile
SMILESCCc1ccc(CN(C)CC#N)cc1
InChIInChI=1S/C12H16N2/c1-3-11-4-6-12(7-5-11)10-14(2)9-8-13/h4-7H,3,9-10H2,1-2H3
InChIKeyKEZMURQGILMBJX-UHFFFAOYSA-N
XLogP2.20
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl-methylamino]acetonitrile?
The IUPAC name of 2-[(4-ethylphenyl)methyl-methylamino]acetonitrile (CID 60700013) is 2-[(4-ethylphenyl)methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[(4-ethylphenyl)methyl-methylamino]acetonitrile is CCc1ccc(CN(C)CC#N)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl-methylamino]acetonitrile?
The InChIKey is KEZMURQGILMBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-11-4-6-12(7-5-11)10-14(2)9-8-13/h4-7H,3,9-10H2,1-2H3.
What are the key properties of 2-[(4-ethylphenyl)methyl-methylamino]acetonitrile?
2-[(4-ethylphenyl)methyl-methylamino]acetonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl-methylamino]acetonitrile is sourced from PubChem (CID 60700013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).