3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride

C13H19ClN2O — CID 141432040

IUPAC3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride
SMILESCCNCCN(C)Cc1cccc(C(=O)Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-3-15-7-8-16(2)10-11-5-4-6-12(9-11)13(14)17/h4-6,9,15H,3,7-8,10H2,1-2H3
InChIKeyLVLQOMGUTFIPJA-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.11
Rot. Bonds7

About 3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride

3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride (PubChem CID 141432040) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride.

Molecular Properties

Compound Name3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride
PubChem CID141432040
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride
SMILESCCNCCN(C)Cc1cccc(C(=O)Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-3-15-7-8-16(2)10-11-5-4-6-12(9-11)13(14)17/h4-6,9,15H,3,7-8,10H2,1-2H3
InChIKeyLVLQOMGUTFIPJA-UHFFFAOYSA-N
XLogP2.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(dipropylamino)methyl]benzoyl chloride
CID 54263377
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]benzamide
CID 55139292
3-[[butyl(methyl)amino]methyl]benzohydrazide
CID 63569748
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
N-[[3-(ethylaminomethyl)phenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112665581
N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine
CID 115205939
N-ethyl-N'-[(3-ethyl-4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 115205912
3-(fluoromethyl)benzoyl chloride
CID 88536338
methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate
CID 167785588

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride?
The IUPAC name of 3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride (CID 141432040) is 3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride.
What is the SMILES notation for 3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride?
The canonical SMILES for 3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride is CCNCCN(C)Cc1cccc(C(=O)Cl)c1.
What is the InChIKey of 3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride?
The InChIKey is LVLQOMGUTFIPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-3-15-7-8-16(2)10-11-5-4-6-12(9-11)13(14)17/h4-6,9,15H,3,7-8,10H2,1-2H3.
What are the key properties of 3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride?
3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride has a molecular weight of 254.76 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride is sourced from PubChem (CID 141432040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).