(5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane

C42H41Br3N6O2 — CID 158786915

IUPAC(5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane
SMILESBrc1cncc(Br)c1.C.Nc1cncc(C(O)c2ccccc2)c1.Nc1cncc(Cc2ccccc2)c1.OC(c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C12H10BrNO.C12H12N2O.C12H12N2.C5H3Br2N.CH4/c2*13-11-6-10(7-14-8-11)12(15)9-4-2-1-3-5-9;13-12-7-11(8-14-9-12)6-10-4-2-1-3-5-10;6-4-1-5(7)3-8-2-4;/h1-8,12,15H;1-8,12,15H,13H2;1-5,7-9H,6,13H2;1-3H;1H4
InChIKeyIRUIYTPETTUXFJ-UHFFFAOYSA-N
MW901.54 g/mol
LogP10.17
Rot. Bonds6

About (5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane

(5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane (PubChem CID 158786915) has the molecular formula C42H41Br3N6O2 and a molecular weight of 901.54 g/mol. Its IUPAC name is (5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane.

Molecular Properties

Compound Name(5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane
PubChem CID158786915
Molecular FormulaC42H41Br3N6O2
Molecular Weight901.54 g/mol
Exact Mass898.08
IUPAC Name(5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane
SMILESBrc1cncc(Br)c1.C.Nc1cncc(C(O)c2ccccc2)c1.Nc1cncc(Cc2ccccc2)c1.OC(c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C12H10BrNO.C12H12N2O.C12H12N2.C5H3Br2N.CH4/c2*13-11-6-10(7-14-8-11)12(15)9-4-2-1-3-5-9;13-12-7-11(8-14-9-12)6-10-4-2-1-3-5-10;6-4-1-5(7)3-8-2-4;/h1-8,12,15H;1-8,12,15H,13H2;1-5,7-9H,6,13H2;1-3H;1H4
InChIKeyIRUIYTPETTUXFJ-UHFFFAOYSA-N
XLogP10.17
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.54
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

2-[[5-Bromo-2-[hydroxy(pyridin-3-yl)methyl]phenyl]methyl-methylamino]ethanol;8-bromo-5-methyl-1-pyridin-3-yl-2,4,5,6,7,8-hexahydro-3,1-benzoxazocine
CID 69346063
4,4'-Bis(hydroxymethyl)-4''(hexadecyl)-4'''(nonadecyl)-2,2':6',2'':6'',2'''-quaterpyridine
CID 69772381
2-(4-Ethenyl-2-pyridinyl)-4-methylpyridine;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethanol
CID 70367439
6-Bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol
CID 91129618
(5-Amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine
CID 157368415
2-[1-[(5-Bromo-3-pyridinyl)amino]ethyl]-4-fluorophenol;2-[[(5-bromo-3-pyridinyl)amino]methyl]-4,6-difluorophenol;2-[1-[(5-bromo-3-pyridinyl)amino]propyl]phenol
CID 157510155
4-(Bromomethyl)-2-[4-(bromomethyl)-2-pyridinyl]pyridine;[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol
CID 158016356
Bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane
CID 159122934
Bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide
CID 159234459
1-(6-Bromo-3-pyridinyl)ethanol;1-(6-bromo-3-pyridinyl)ethoxy-tert-butyl-dimethylsilane;tert-butyl-chloro-dimethylsilane;2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-pyridinyl]ethanol;2,5-dibromopyridine
CID 159495580
1-(4-Piperazin-1-ylphenyl)propan-2-ol;1-(5-piperazin-1-yl-3-pyridinyl)ethanol
CID 159676259
3-Bromopyridine;3-ethenylpyridine;1-piperidin-3-ylethane-1,2-diol;1-pyridin-3-ylethane-1,2-diol
CID 160329997

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane?
The IUPAC name of (5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane (CID 158786915) is (5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane.
What is the SMILES notation for (5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane?
The canonical SMILES for (5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane is Brc1cncc(Br)c1.C.Nc1cncc(C(O)c2ccccc2)c1.Nc1cncc(Cc2ccccc2)c1.OC(c1ccccc1)c1cncc(Br)c1.
What is the InChIKey of (5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane?
The InChIKey is IRUIYTPETTUXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO.C12H12N2O.C12H12N2.C5H3Br2N.CH4/c2*13-11-6-10(7-14-8-11)12(15)9-4-2-1-3-5-9;13-12-7-11(8-14-9-12)6-10-4-2-1-3-5-10;6-4-1-5(7)3-8-2-4;/h1-8,12,15H;1-8,12,15H,13H2;1-5,7-9H,6,13H2;1-3H;1H4.
What are the key properties of (5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane?
(5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane has a molecular weight of 901.54 g/mol, XLogP of 10.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane is sourced from PubChem (CID 158786915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).