bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride

C17H20ClNO2 — CID 70353921

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
SMILESCCN(C)Cc1ccc(C(=O)O)cc1.Cl.c1cc2ccc1-2
InChIInChI=1S/C11H15NO2.C6H4.ClH/c1-3-12(2)8-9-4-6-10(7-5-9)11(13)14;1-2-6-4-3-5(1)6;/h4-7H,3,8H2,1-2H3,(H,13,14);1-4H;1H
InChIKeyBOQQOYJZFAGSCJ-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.93
Rot. Bonds4

About bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride

bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride (PubChem CID 70353921) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
PubChem CID70353921
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
SMILESCCN(C)Cc1ccc(C(=O)O)cc1.Cl.c1cc2ccc1-2
InChIInChI=1S/C11H15NO2.C6H4.ClH/c1-3-12(2)8-9-4-6-10(7-5-9)11(13)14;1-2-6-4-3-5(1)6;/h4-7H,3,8H2,1-2H3,(H,13,14);1-4H;1H
InChIKeyBOQQOYJZFAGSCJ-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
N-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]ethanamine
CID 58518810
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 54886019
4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid
CID 114209635
4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 122034478
4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
CID 106727455
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride (CID 70353921) is bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride is CCN(C)Cc1ccc(C(=O)O)cc1.Cl.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride?
The InChIKey is BOQQOYJZFAGSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C6H4.ClH/c1-3-12(2)8-9-4-6-10(7-5-9)11(13)14;1-2-6-4-3-5(1)6;/h4-7H,3,8H2,1-2H3,(H,13,14);1-4H;1H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride?
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride has a molecular weight of 305.81 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 70353921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).