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

C16H18BrN3O — CID 63045195

IUPAC2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
SMILESOc1ccc(CNc2cccnc2N2CCCC2)cc1Br
InChIInChI=1S/C16H18BrN3O/c17-13-10-12(5-6-15(13)21)11-19-14-4-3-7-18-16(14)20-8-1-2-9-20/h3-7,10,19,21H,1-2,8-9,11H2
InChIKeyPMAJRCYWDHMFQZ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.76
Rot. Bonds4

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

2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol (PubChem CID 63045195) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
PubChem CID63045195
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
SMILESOc1ccc(CNc2cccnc2N2CCCC2)cc1Br
InChIInChI=1S/C16H18BrN3O/c17-13-10-12(5-6-15(13)21)11-19-14-4-3-7-18-16(14)20-8-1-2-9-20/h3-7,10,19,21H,1-2,8-9,11H2
InChIKeyPMAJRCYWDHMFQZ-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

4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]benzene-1,2-diol
CID 43676426
N-[(3-bromophenyl)methyl]-2-pyrrolidin-1-ylpyridin-3-amine
CID 43676391
4-fluoro-2-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
CID 103947898
2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
CID 63046580
2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol
CID 63047265
2-bromo-4-[[(2-propan-2-yloxy-3-pyridinyl)amino]methyl]phenol
CID 63047282
2-[4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]pyrazol-1-yl]ethanol
CID 64831402
2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]pyridin-3-amine
CID 104819734
N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylpyridin-3-amine
CID 62761986
N-(furan-2-ylmethyl)-2-pyrrolidin-1-ylpyridin-3-amine
CID 43676420
N-[(2-aminophenyl)methyl]-2-pyrrolidin-1-ylpyridin-3-amine
CID 66384847
2-pyrrolidin-1-yl-N-(1H-pyrrol-2-ylmethyl)pyridin-3-amine
CID 55060167

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol (CID 63045195) is 2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol is Oc1ccc(CNc2cccnc2N2CCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
The InChIKey is PMAJRCYWDHMFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-13-10-12(5-6-15(13)21)11-19-14-4-3-7-18-16(14)20-8-1-2-9-20/h3-7,10,19,21H,1-2,8-9,11H2.
What are the key properties of 2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol?
2-bromo-4-[[(2-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-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 63045195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).