acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride

C29H30Cl5N3O4 — CID 161404435

IUPACacetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride
SMILESCC#N.CCOC(=O)C(/N=C/c1ccccc1)c1ccc(Cl)c(Cl)c1.CCOC(=O)C(N)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C17H15Cl2NO2.C10H11Cl2NO2.C2H3N.ClH/c1-2-22-17(21)16(13-8-9-14(18)15(19)10-13)20-11-12-6-4-3-5-7-12;1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6;1-2-3;/h3-11,16H,2H2,1H3;3-5,9H,2,13H2,1H3;1H3;1H/b20-11+;;;
InChIKeyPIDHMGRKYVELOS-IOZRKMGDSA-N
MW661.84 g/mol
LogP8.22
Rot. Bonds8

About acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride

acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride (PubChem CID 161404435) has the molecular formula C29H30Cl5N3O4 and a molecular weight of 661.84 g/mol. Its IUPAC name is acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride.

Molecular Properties

Compound Nameacetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride
PubChem CID161404435
Molecular FormulaC29H30Cl5N3O4
Molecular Weight661.84 g/mol
Exact Mass659.07
IUPAC Nameacetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride
SMILESCC#N.CCOC(=O)C(/N=C/c1ccccc1)c1ccc(Cl)c(Cl)c1.CCOC(=O)C(N)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C17H15Cl2NO2.C10H11Cl2NO2.C2H3N.ClH/c1-2-22-17(21)16(13-8-9-14(18)15(19)10-13)20-11-12-6-4-3-5-7-12;1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6;1-2-3;/h3-11,16H,2H2,1H3;3-5,9H,2,13H2,1H3;1H3;1H/b20-11+;;;
InChIKeyPIDHMGRKYVELOS-IOZRKMGDSA-N
XLogP8.22
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride?
The IUPAC name of acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride (CID 161404435) is acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride.
What is the SMILES notation for acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride?
The canonical SMILES for acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride is CC#N.CCOC(=O)C(/N=C/c1ccccc1)c1ccc(Cl)c(Cl)c1.CCOC(=O)C(N)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride?
The InChIKey is PIDHMGRKYVELOS-IOZRKMGDSA-N. The full InChI is InChI=1S/C17H15Cl2NO2.C10H11Cl2NO2.C2H3N.ClH/c1-2-22-17(21)16(13-8-9-14(18)15(19)10-13)20-11-12-6-4-3-5-7-12;1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6;1-2-3;/h3-11,16H,2H2,1H3;3-5,9H,2,13H2,1H3;1H3;1H/b20-11+;;;.
What are the key properties of acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride?
acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride has a molecular weight of 661.84 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride is sourced from PubChem (CID 161404435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).