3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride

C14H22Cl2N2O3 — CID 154906261

IUPAC3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride
SMILESCl.Cl.NCCC1CN(Cc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C14H20N2O3.2ClH/c15-5-4-13-10-16(6-7-19-13)9-11-2-1-3-12(8-11)14(17)18;;/h1-3,8,13H,4-7,9-10,15H2,(H,17,18);2*1H
InChIKeyJMASALKDQDOFJR-UHFFFAOYSA-N
MW337.25 g/mol
LogP1.78
Rot. Bonds5

About 3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride

3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride (PubChem CID 154906261) has the molecular formula C14H22Cl2N2O3 and a molecular weight of 337.25 g/mol. Its IUPAC name is 3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride
PubChem CID154906261
Molecular FormulaC14H22Cl2N2O3
Molecular Weight337.25 g/mol
Exact Mass336.10
IUPAC Name3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride
SMILESCl.Cl.NCCC1CN(Cc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C14H20N2O3.2ClH/c15-5-4-13-10-16(6-7-19-13)9-11-2-1-3-12(8-11)14(17)18;;/h1-3,8,13H,4-7,9-10,15H2,(H,17,18);2*1H
InChIKeyJMASALKDQDOFJR-UHFFFAOYSA-N
XLogP1.78
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440
2-(4-benzylmorpholin-2-yl)ethanamine;dihydrochloride
CID 102594221
3-[[2-[2-(2-amino-4-pyridinyl)ethyl]morpholin-4-yl]methyl]benzoic acid
CID 110113863
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid
CID 124998880
3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 159774736
3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
CID 122034855
3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid
CID 10237967
3-[[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]benzamide
CID 95299116
2-[4-[(4-phenoxyphenyl)methyl]morpholin-2-yl]ethanamine
CID 74241226
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
2-[4-[(2,6-dichlorophenyl)methyl]morpholin-2-yl]ethanamine
CID 74237243

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride?
The IUPAC name of 3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride (CID 154906261) is 3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride?
The canonical SMILES for 3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride is Cl.Cl.NCCC1CN(Cc2cccc(C(=O)O)c2)CCO1.
What is the InChIKey of 3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride?
The InChIKey is JMASALKDQDOFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.2ClH/c15-5-4-13-10-16(6-7-19-13)9-11-2-1-3-12(8-11)14(17)18;;/h1-3,8,13H,4-7,9-10,15H2,(H,17,18);2*1H.
What are the key properties of 3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride?
3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride has a molecular weight of 337.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 154906261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).