N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide

C13H16ClN3O — CID 159702567

IUPACN-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide
SMILESCc1cccc(Cl)c1C=CC(=O)/N=C(\N)N(C)C
InChIInChI=1S/C13H16ClN3O/c1-9-5-4-6-11(14)10(9)7-8-12(18)16-13(15)17(2)3/h4-8H,1-3H3,(H2,15,16,18)
InChIKeyVYJNLPPMVHOZMU-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.06
Rot. Bonds2

About N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide

N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide (PubChem CID 159702567) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide
PubChem CID159702567
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide
SMILESCc1cccc(Cl)c1C=CC(=O)/N=C(\N)N(C)C
InChIInChI=1S/C13H16ClN3O/c1-9-5-4-6-11(14)10(9)7-8-12(18)16-13(15)17(2)3/h4-8H,1-3H3,(H2,15,16,18)
InChIKeyVYJNLPPMVHOZMU-UHFFFAOYSA-N
XLogP2.06
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide?
The IUPAC name of N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide (CID 159702567) is N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide is Cc1cccc(Cl)c1C=CC(=O)/N=C(\N)N(C)C.
What is the InChIKey of N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide?
The InChIKey is VYJNLPPMVHOZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9-5-4-6-11(14)10(9)7-8-12(18)16-13(15)17(2)3/h4-8H,1-3H3,(H2,15,16,18).
What are the key properties of N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide?
N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide has a molecular weight of 265.74 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide is sourced from PubChem (CID 159702567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).