4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride

C12H16ClNO3 — CID 2729255

IUPAC4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C12H15NO3.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);1H
InChIKeyBJIWZYKXMZCYLR-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.64
Rot. Bonds3

About 4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride

4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride (PubChem CID 2729255) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride
PubChem CID2729255
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C12H15NO3.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);1H
InChIKeyBJIWZYKXMZCYLR-UHFFFAOYSA-N
XLogP1.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Piperidin-1-ylmethyl)benzoic acid
CID 409199
Benzoic acid 2-morpholin-4-yl-ethyl ester
CID 2836419
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Benzoic acid, o-(morpholinocarbonyl)-
CID 52295
1-Morpholin-4-ylpropan-2-yl 4-methylbenzoate;hydrochloride
CID 2928210
p-tert-Butylbenzoic acid 2-piperidinoethyl ester hydrochloride
CID 5744689
3-Fluoro-benzoic acid 2-piperidin-1-yl-ethyl ester
CID 24746825
Methyl 4-(4-morpholinylcarbonothioyl)benzoate
CID 974575
4-((Benzylamino)methyl)benzoic acid
CID 275548
4-(Morpholin-4-ium-4-ylmethyl)benzoate
CID 703507
4-(pyrrolidin-1-ylmethyl)benzoic Acid
CID 1092976
4-[(Dimethylamino)methyl]benzoic acid
CID 826319

Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride?
The IUPAC name of 4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride (CID 2729255) is 4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride?
The canonical SMILES for 4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride?
The InChIKey is BJIWZYKXMZCYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);1H.
What are the key properties of 4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride?
4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride is sourced from PubChem (CID 2729255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).