3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid

C12H18N2O3 — CID 105062664

IUPAC3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid
SMILESCC(C)N(CCCO)c1cnccc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-9(2)14(6-3-7-15)11-8-13-5-4-10(11)12(16)17/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyJSVSMDYSVXGJDD-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.38
Rot. Bonds6

About 3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid

3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid (PubChem CID 105062664) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid
PubChem CID105062664
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid
SMILESCC(C)N(CCCO)c1cnccc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-9(2)14(6-3-7-15)11-8-13-5-4-10(11)12(16)17/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyJSVSMDYSVXGJDD-UHFFFAOYSA-N
XLogP1.38
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methoxyethyl(propan-2-yl)amino]pyridine-4-carboxylic acid
CID 82961141
3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
3-[ethyl(2-hydroxyethyl)amino]pyridine-4-carboxylic acid
CID 105062611
3-[methyl(2-methylsulfonylethyl)amino]pyridine-4-carboxylic acid
CID 114288792
4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid
CID 81244428
1-[2-[3-hydroxypropyl(propan-2-yl)amino]phenyl]propan-1-one
CID 112677377
3-[3-methoxypropyl(methyl)amino]pyridine-4-carboxylic acid
CID 114288657
2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]ethanol
CID 104777752
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889
3-(4-hydroxybutan-2-ylamino)pyridine-4-carboxylic acid
CID 83187293
3-[cyclopentyl(2-hydroxyethyl)amino]pyridine-4-carboxylic acid
CID 105062667
3-[2-cyanoethyl(methyl)amino]pyridine-4-carboxylic acid
CID 105062562

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid (CID 105062664) is 3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid is CC(C)N(CCCO)c1cnccc1C(=O)O.
What is the InChIKey of 3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid?
The InChIKey is JSVSMDYSVXGJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(2)14(6-3-7-15)11-8-13-5-4-10(11)12(16)17/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid?
3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 105062664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).