4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C16H19BrN2O2 — CID 104892603

IUPAC4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CN[C@@H](C)c2ccccc2Br)c1O
InChIInChI=1S/C16H19BrN2O2/c1-10(13-5-3-4-6-15(13)17)19-8-14-12(9-20)7-18-11(2)16(14)21/h3-7,10,19-21H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyJOLAOEKABJPRIL-JTQLQIEISA-N
MW351.24 g/mol
LogP3.20
Rot. Bonds5

About 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 104892603) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID104892603
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CN[C@@H](C)c2ccccc2Br)c1O
InChIInChI=1S/C16H19BrN2O2/c1-10(13-5-3-4-6-15(13)17)19-8-14-12(9-20)7-18-11(2)16(14)21/h3-7,10,19-21H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyJOLAOEKABJPRIL-JTQLQIEISA-N
XLogP3.20
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(2-chlorophenyl)ethylamino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686234
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 114985956
4-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686366
5-(hydroxymethyl)-2-methyl-4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyridin-3-ol
CID 116686414
5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol
CID 116686523
4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
CID 107730923
5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol
CID 116686412
(1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 81383318
(1R)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81383005
ethane;5-(hydroxymethyl)-2-methyl-4-(methylaminomethyl)pyridin-3-ol
CID 144604155
methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate
CID 116686269
5-(hydroxymethyl)-2-methyl-4-[(3-methylanilino)methyl]pyridin-3-ol
CID 20914681

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 104892603) is 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(CN[C@@H](C)c2ccccc2Br)c1O.
What is the InChIKey of 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is JOLAOEKABJPRIL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-10(13-5-3-4-6-15(13)17)19-8-14-12(9-20)7-18-11(2)16(14)21/h3-7,10,19-21H,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 351.24 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 104892603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).