methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride

C14H19ClN2O2 — CID 135446741

IUPACmethyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride
SMILESCOC(=O)C/N=C1\NC(C)(C)Cc2ccccc21.Cl
InChIInChI=1S/C14H18N2O2.ClH/c1-14(2)8-10-6-4-5-7-11(10)13(16-14)15-9-12(17)18-3;/h4-7H,8-9H2,1-3H3,(H,15,16);1H
InChIKeyVVUHIGAYPQBCAF-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.95
Rot. Bonds2

About methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride

methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride (PubChem CID 135446741) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride
PubChem CID135446741
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namemethyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride
SMILESCOC(=O)C/N=C1\NC(C)(C)Cc2ccccc21.Cl
InChIInChI=1S/C14H18N2O2.ClH/c1-14(2)8-10-6-4-5-7-11(10)13(16-14)15-9-12(17)18-3;/h4-7H,8-9H2,1-3H3,(H,15,16);1H
InChIKeyVVUHIGAYPQBCAF-UHFFFAOYSA-N
XLogP1.95
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,2-dimethyl-3H-inden-1-ylidene)amino]acetate
CID 59086505
(2R,3R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-3-methylpentanoic acid
CID 135737075
(2S,3R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-3-methylpentanoic acid
CID 135761187
methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 5172752
(2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid
CID 135737069
ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 11065621
(1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanamine
CID 142988754
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one
CID 23251449
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 4084988
methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate
CID 101469190
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
(2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate
CID 7075539

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride (CID 135446741) is methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride is COC(=O)C/N=C1\NC(C)(C)Cc2ccccc21.Cl.
What is the InChIKey of methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride?
The InChIKey is VVUHIGAYPQBCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.ClH/c1-14(2)8-10-6-4-5-7-11(10)13(16-14)15-9-12(17)18-3;/h4-7H,8-9H2,1-3H3,(H,15,16);1H.
What are the key properties of methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride?
methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride has a molecular weight of 282.77 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride is sourced from PubChem (CID 135446741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).