4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid

C14H20ClNO4 — CID 102669921

IUPAC4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
SMILESCOCCN(CCOC)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H20ClNO4/c1-19-7-5-16(6-8-20-2)10-12-4-3-11(14(17)18)9-13(12)15/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyWSHKUZFLBRJHDR-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.13
Rot. Bonds9

About 4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid

4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid (PubChem CID 102669921) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
PubChem CID102669921
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
SMILESCOCCN(CCOC)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H20ClNO4/c1-19-7-5-16(6-8-20-2)10-12-4-3-11(14(17)18)9-13(12)15/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyWSHKUZFLBRJHDR-UHFFFAOYSA-N
XLogP2.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669914
methyl 3-[(2-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78949288
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 103175941
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
CID 102670002
3-chloro-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667838
3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid
CID 102670015
3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 63088651
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid (CID 102669921) is 4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid is COCCN(CCOC)Cc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid?
The InChIKey is WSHKUZFLBRJHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-19-7-5-16(6-8-20-2)10-12-4-3-11(14(17)18)9-13(12)15/h3-4,9H,5-8,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid?
4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid has a molecular weight of 301.77 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 102669921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).