methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride

C16H19ClN2O3 — CID 170893443

IUPACmethyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(-c2cccc(CC(N)CO)n2)c1.Cl
InChIInChI=1S/C16H18N2O3.ClH/c1-21-16(20)12-5-2-4-11(8-12)15-7-3-6-14(18-15)9-13(17)10-19;/h2-8,13,19H,9-10,17H2,1H3;1H
InChIKeyUJJWCNMYQJTRAS-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.82
Rot. Bonds5

About methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride

methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride (PubChem CID 170893443) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride
PubChem CID170893443
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Namemethyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(-c2cccc(CC(N)CO)n2)c1.Cl
InChIInChI=1S/C16H18N2O3.ClH/c1-21-16(20)12-5-2-4-11(8-12)15-7-3-6-14(18-15)9-13(17)10-19;/h2-8,13,19H,9-10,17H2,1H3;1H
InChIKeyUJJWCNMYQJTRAS-UHFFFAOYSA-N
XLogP1.82
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 3-[2-(hydroxymethyl)-4-pyridinyl]benzoate
CID 69489732
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 3-[6-(2,4-dichlorophenoxy)-2-pyridinyl]benzoate
CID 66857367
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
CID 171270789
methyl 3-[6-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzoate
CID 24916636

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride (CID 170893443) is methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride is COC(=O)c1cccc(-c2cccc(CC(N)CO)n2)c1.Cl.
What is the InChIKey of methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride?
The InChIKey is UJJWCNMYQJTRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.ClH/c1-21-16(20)12-5-2-4-11(8-12)15-7-3-6-14(18-15)9-13(17)10-19;/h2-8,13,19H,9-10,17H2,1H3;1H.
What are the key properties of methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride?
methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride has a molecular weight of 322.79 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride is sourced from PubChem (CID 170893443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).