3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride

C14H18Cl4N2O — CID 23145993

IUPAC3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride
SMILESCN(C)C1CCN(Cc2c(Cl)cc(C(=O)Cl)cc2Cl)C1.Cl
InChIInChI=1S/C14H17Cl3N2O.ClH/c1-18(2)10-3-4-19(7-10)8-11-12(15)5-9(14(17)20)6-13(11)16;/h5-6,10H,3-4,7-8H2,1-2H3;1H
InChIKeyJPLSUJJRTNYJGB-UHFFFAOYSA-N
MW372.12 g/mol
LogP3.93
Rot. Bonds4

About 3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride

3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride (PubChem CID 23145993) has the molecular formula C14H18Cl4N2O and a molecular weight of 372.12 g/mol. Its IUPAC name is 3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride.

Molecular Properties

Compound Name3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride
PubChem CID23145993
Molecular FormulaC14H18Cl4N2O
Molecular Weight372.12 g/mol
Exact Mass370.02
IUPAC Name3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride
SMILESCN(C)C1CCN(Cc2c(Cl)cc(C(=O)Cl)cc2Cl)C1.Cl
InChIInChI=1S/C14H17Cl3N2O.ClH/c1-18(2)10-3-4-19(7-10)8-11-12(15)5-9(14(17)20)6-13(11)16;/h5-6,10H,3-4,7-8H2,1-2H3;1H
InChIKeyJPLSUJJRTNYJGB-UHFFFAOYSA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.12
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride?
The IUPAC name of 3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride (CID 23145993) is 3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride.
What is the SMILES notation for 3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride?
The canonical SMILES for 3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride is CN(C)C1CCN(Cc2c(Cl)cc(C(=O)Cl)cc2Cl)C1.Cl.
What is the InChIKey of 3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride?
The InChIKey is JPLSUJJRTNYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2O.ClH/c1-18(2)10-3-4-19(7-10)8-11-12(15)5-9(14(17)20)6-13(11)16;/h5-6,10H,3-4,7-8H2,1-2H3;1H.
What are the key properties of 3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride?
3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride has a molecular weight of 372.12 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride is sourced from PubChem (CID 23145993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).