2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol

C14H24N2O3 — CID 139572608

IUPAC2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol
SMILESCOc1nc(C(C)(C)C)ccc1CNC(CO)CO
InChIInChI=1S/C14H24N2O3/c1-14(2,3)12-6-5-10(13(16-12)19-4)7-15-11(8-17)9-18/h5-6,11,15,17-18H,7-9H2,1-4H3
InChIKeyXHHUVGKNVGHOSC-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.83
Rot. Bonds6

About 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol

2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol (PubChem CID 139572608) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol
PubChem CID139572608
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol
SMILESCOc1nc(C(C)(C)C)ccc1CNC(CO)CO
InChIInChI=1S/C14H24N2O3/c1-14(2,3)12-6-5-10(13(16-12)19-4)7-15-11(8-17)9-18/h5-6,11,15,17-18H,7-9H2,1-4H3
InChIKeyXHHUVGKNVGHOSC-UHFFFAOYSA-N
XLogP0.83
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]butan-1-ol
CID 158916104
anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine
CID 174966911
3-hydroxy-2-[(2-methoxy-6-methyl-3-pyridinyl)methylamino]propanoic acid
CID 145435857
2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol
CID 162231447
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440314
2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161
2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
CID 75525246
2-[(2-ethylphenyl)methylamino]propane-1,3-diol
CID 65315433
2-[(2-aminophenyl)methylamino]propane-1,3-diol
CID 66417695
2-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 146206787
2-[[6-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-1-ol
CID 146207062
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol (CID 139572608) is 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol is COc1nc(C(C)(C)C)ccc1CNC(CO)CO.
What is the InChIKey of 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol?
The InChIKey is XHHUVGKNVGHOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,3)12-6-5-10(13(16-12)19-4)7-15-11(8-17)9-18/h5-6,11,15,17-18H,7-9H2,1-4H3.
What are the key properties of 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol?
2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol has a molecular weight of 268.36 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 139572608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).