2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol

C17H19BrN2O — CID 63047265

IUPAC2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol
SMILESOc1ccc(CNc2cccc(N3CCCC3)c2)cc1Br
InChIInChI=1S/C17H19BrN2O/c18-16-10-13(6-7-17(16)21)12-19-14-4-3-5-15(11-14)20-8-1-2-9-20/h3-7,10-11,19,21H,1-2,8-9,12H2
InChIKeyPFNOECOXEXRYOC-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.37
Rot. Bonds4

About 2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol

2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol (PubChem CID 63047265) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol
PubChem CID63047265
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol
SMILESOc1ccc(CNc2cccc(N3CCCC3)c2)cc1Br
InChIInChI=1S/C17H19BrN2O/c18-16-10-13(6-7-17(16)21)12-19-14-4-3-5-15(11-14)20-8-1-2-9-20/h3-7,10-11,19,21H,1-2,8-9,12H2
InChIKeyPFNOECOXEXRYOC-UHFFFAOYSA-N
XLogP4.37
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 66472010
N-[(3-bromophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943060
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943058
2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
CID 63046580
N-(furan-3-ylmethyl)-3-pyrrolidin-1-ylaniline
CID 63204829
2-bromo-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 63046915
4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile
CID 60942190
4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol
CID 43732176
2-bromo-4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
CID 63045195
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
CID 107678054
3-[(3-bromo-4-hydroxyphenyl)methylamino]-N-methylbenzamide
CID 63045684
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol (CID 63047265) is 2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol is Oc1ccc(CNc2cccc(N3CCCC3)c2)cc1Br.
What is the InChIKey of 2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol?
The InChIKey is PFNOECOXEXRYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-16-10-13(6-7-17(16)21)12-19-14-4-3-5-15(11-14)20-8-1-2-9-20/h3-7,10-11,19,21H,1-2,8-9,12H2.
What are the key properties of 2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol?
2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol has a molecular weight of 347.26 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol is sourced from PubChem (CID 63047265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).