2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol

C17H19BrN2O — CID 61390907

IUPAC2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol
SMILESOc1c(Br)cccc1CNc1ccccc1N1CCCC1
InChIInChI=1S/C17H19BrN2O/c18-14-7-5-6-13(17(14)21)12-19-15-8-1-2-9-16(15)20-10-3-4-11-20/h1-2,5-9,19,21H,3-4,10-12H2
InChIKeyWFNAHFWIRUYGBZ-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.37
Rot. Bonds4

About 2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol

2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol (PubChem CID 61390907) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol
PubChem CID61390907
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol
SMILESOc1c(Br)cccc1CNc1ccccc1N1CCCC1
InChIInChI=1S/C17H19BrN2O/c18-14-7-5-6-13(17(14)21)12-19-15-8-1-2-9-16(15)20-10-3-4-11-20/h1-2,5-9,19,21H,3-4,10-12H2
InChIKeyWFNAHFWIRUYGBZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-pyrrolidin-1-ylanilino)methyl]phenol
CID 43684216
2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
2-bromo-6-[(2-propan-2-ylanilino)methyl]phenol
CID 61390242
2-bromo-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 61390986
2-chloro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
CID 102141115
2-bromo-6-(pyrrolidin-1-ylmethyl)phenol
CID 78916446
N-[(2-bromophenyl)methyl]-1-(2-pyrrolidin-1-ylphenyl)methanamine
CID 61402192
2-bromo-6-[[2-(ethoxymethyl)anilino]methyl]phenol
CID 61391843
2-bromo-6-[[2-(2-methoxyethyl)anilino]methyl]phenol
CID 102847681
2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390902
2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
CID 114256858
2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
CID 43762376

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol (CID 61390907) is 2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol is Oc1c(Br)cccc1CNc1ccccc1N1CCCC1.
What is the InChIKey of 2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol?
The InChIKey is WFNAHFWIRUYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-14-7-5-6-13(17(14)21)12-19-15-8-1-2-9-16(15)20-10-3-4-11-20/h1-2,5-9,19,21H,3-4,10-12H2.
What are the key properties of 2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol?
2-bromo-6-[(2-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-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol is sourced from PubChem (CID 61390907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).