2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol

C16H18BrN3O — CID 63046580

IUPAC2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
SMILESOc1ccc(CNc2ccc(N3CCCC3)nc2)cc1Br
InChIInChI=1S/C16H18BrN3O/c17-14-9-12(3-5-15(14)21)10-18-13-4-6-16(19-11-13)20-7-1-2-8-20/h3-6,9,11,18,21H,1-2,7-8,10H2
InChIKeyIJGVZDNRARNYQL-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.76
Rot. Bonds4

About 2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol

2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol (PubChem CID 63046580) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
PubChem CID63046580
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
SMILESOc1ccc(CNc2ccc(N3CCCC3)nc2)cc1Br
InChIInChI=1S/C16H18BrN3O/c17-14-9-12(3-5-15(14)21)10-18-13-4-6-16(19-11-13)20-7-1-2-8-20/h3-6,9,11,18,21H,1-2,7-8,10H2
InChIKeyIJGVZDNRARNYQL-UHFFFAOYSA-N
XLogP3.76
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol
CID 63047265
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-bromopyridin-3-amine
CID 133317555
N-[(5-bromothiophen-3-yl)methyl]-6-piperidin-1-ylpyridin-3-amine
CID 43690352
N-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 43689504
2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
CID 63045195
N-[(6-methyl-3-pyridinyl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 104739555
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 102832400
6-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]pyridin-3-ol
CID 79776177
5-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]pyridine-2-carbonitrile
CID 133335271
2-bromo-4-[(4-methylanilino)methyl]phenol
CID 55025634
4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol
CID 43732176
N-ethyl-6-pyrrolidin-1-ylpyridin-3-amine
CID 43689606

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol (CID 63046580) is 2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol is Oc1ccc(CNc2ccc(N3CCCC3)nc2)cc1Br.
What is the InChIKey of 2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
The InChIKey is IJGVZDNRARNYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-14-9-12(3-5-15(14)21)10-18-13-4-6-16(19-11-13)20-7-1-2-8-20/h3-6,9,11,18,21H,1-2,7-8,10H2.
What are the key properties of 2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol has a molecular weight of 348.24 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 63046580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).