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

C16H19BrN2O2 — CID 114985956

IUPAC4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CN[C@@H](C)c2ccc(Br)cc2)c1O
InChIInChI=1S/C16H19BrN2O2/c1-10(12-3-5-14(17)6-4-12)19-8-15-13(9-20)7-18-11(2)16(15)21/h3-7,10,19-21H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyXVBCZKSKLDWXDS-JTQLQIEISA-N
MW351.24 g/mol
LogP3.20
Rot. Bonds5

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

4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 114985956) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID114985956
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CN[C@@H](C)c2ccc(Br)cc2)c1O
InChIInChI=1S/C16H19BrN2O2/c1-10(12-3-5-14(17)6-4-12)19-8-15-13(9-20)7-18-11(2)16(15)21/h3-7,10,19-21H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyXVBCZKSKLDWXDS-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 104892603
5-(hydroxymethyl)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-2-methylpyridin-3-ol
CID 116686454
5-(hydroxymethyl)-2-methyl-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyridin-3-ol
CID 116686503
5-(hydroxymethyl)-2-methyl-4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyridin-3-ol
CID 116686414
4-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686366
5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol
CID 116686523
ethane;5-(hydroxymethyl)-2-methyl-4-(methylaminomethyl)pyridin-3-ol
CID 144604155
4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828836
(1S)-1-(4-bromophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 81355291
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-methylpropanamide;3-methylbutan-2-one
CID 158855996
4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828898
1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 60663985

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 114985956) is 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(CN[C@@H](C)c2ccc(Br)cc2)c1O.
What is the InChIKey of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is XVBCZKSKLDWXDS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-10(12-3-5-14(17)6-4-12)19-8-15-13(9-20)7-18-11(2)16(15)21/h3-7,10,19-21H,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[[[(1S)-1-(4-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-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 114985956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).