4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride

C14H22Cl2N2O3 — CID 17159786

IUPAC4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(CNCCN2CCOCC2)cc1
InChIInChI=1S/C14H20N2O3.2ClH/c17-14(18)13-3-1-12(2-4-13)11-15-5-6-16-7-9-19-10-8-16;;/h1-4,15H,5-11H2,(H,17,18);2*1H
InChIKeyMNEMLCDSIDHSJA-UHFFFAOYSA-N
MW337.25 g/mol
LogP1.65
Rot. Bonds6

About 4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride

4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride (PubChem CID 17159786) has the molecular formula C14H22Cl2N2O3 and a molecular weight of 337.25 g/mol. Its IUPAC name is 4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride
PubChem CID17159786
Molecular FormulaC14H22Cl2N2O3
Molecular Weight337.25 g/mol
Exact Mass336.10
IUPAC Name4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(CNCCN2CCOCC2)cc1
InChIInChI=1S/C14H20N2O3.2ClH/c17-14(18)13-3-1-12(2-4-13)11-15-5-6-16-7-9-19-10-8-16;;/h1-4,15H,5-11H2,(H,17,18);2*1H
InChIKeyMNEMLCDSIDHSJA-UHFFFAOYSA-N
XLogP1.65
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-morpholin-4-ylethylamino)methyl]benzamide
CID 28583134
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
N-[(4-ethylphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 2968647
4-[2-(2-morpholin-4-ylethylsulfamoyl)ethyl]benzoic acid
CID 90187479
2-morpholin-4-yl-N-[(4-propan-2-ylphenyl)methyl]ethanamine;dihydrochloride
CID 2995241
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6460386
3-morpholin-4-yl-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899046
N-[[4-(difluoromethyl)phenyl]methyl]-2-morpholin-4-ylethanamine
CID 115523459
2-[(4-fluorophenyl)methylamino]-N-(2-morpholin-4-ylethyl)acetamide
CID 108994887
N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 6457087
N-[(4-tert-butylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3152140
3-chloro-4-[(2-morpholin-4-ylethylamino)methyl]benzamide
CID 102663922

Frequently Asked Questions

What is the IUPAC name of 4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride (CID 17159786) is 4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccc(CNCCN2CCOCC2)cc1.
What is the InChIKey of 4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride?
The InChIKey is MNEMLCDSIDHSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.2ClH/c17-14(18)13-3-1-12(2-4-13)11-15-5-6-16-7-9-19-10-8-16;;/h1-4,15H,5-11H2,(H,17,18);2*1H.
What are the key properties of 4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride?
4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride has a molecular weight of 337.25 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 17159786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).