2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile

C11H11ClN2 — CID 83701832

IUPAC2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile
SMILESC=C(C#N)N(C)Cc1ccccc1Cl
InChIInChI=1S/C11H11ClN2/c1-9(7-13)14(2)8-10-5-3-4-6-11(10)12/h3-6H,1,8H2,2H3
InChIKeyOJVTWFNVGUUCCN-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.81
Rot. Bonds3

About 2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile

2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile (PubChem CID 83701832) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile
PubChem CID83701832
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile
SMILESC=C(C#N)N(C)Cc1ccccc1Cl
InChIInChI=1S/C11H11ClN2/c1-9(7-13)14(2)8-10-5-3-4-6-11(10)12/h3-6H,1,8H2,2H3
InChIKeyOJVTWFNVGUUCCN-UHFFFAOYSA-N
XLogP2.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-N,2-dimethylpropanamide;ethane
CID 143072453
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
N-[(2-chlorophenyl)methyl]-2-ethyl-N-methylbutanamide
CID 78768741
2-[(2-chlorophenyl)methyl-methylamino]propanenitrile
CID 60646463
N-[(2-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide
CID 71419496
N-[(2-chlorophenyl)methyl]-N,2-dimethyl-2-phenylpropanamide
CID 112790320
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylpropanamide
CID 86911542
N-[(2-chlorophenyl)methyl]-2,2,3,3-tetrafluoro-N-methylpropanamide
CID 103732007
N-[(2-chlorophenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 60686804
N,N-bis[(2-chlorophenyl)methyl]hydroxylamine
CID 54059227
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696457

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile?
The IUPAC name of 2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile (CID 83701832) is 2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile is C=C(C#N)N(C)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile?
The InChIKey is OJVTWFNVGUUCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c1-9(7-13)14(2)8-10-5-3-4-6-11(10)12/h3-6H,1,8H2,2H3.
What are the key properties of 2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile?
2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile has a molecular weight of 206.68 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile is sourced from PubChem (CID 83701832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).