4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol

C14H21BrN2O — CID 82979704

IUPAC4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
SMILESCN(CCN1CCCC1)Cc1cc(Br)ccc1O
InChIInChI=1S/C14H21BrN2O/c1-16(8-9-17-6-2-3-7-17)11-12-10-13(15)4-5-14(12)18/h4-5,10,18H,2-3,6-9,11H2,1H3
InChIKeyOPJXGOFTMMJNFR-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.68
Rot. Bonds5

About 4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol

4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol (PubChem CID 82979704) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
PubChem CID82979704
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
SMILESCN(CCN1CCCC1)Cc1cc(Br)ccc1O
InChIInChI=1S/C14H21BrN2O/c1-16(8-9-17-6-2-3-7-17)11-12-10-13(15)4-5-14(12)18/h4-5,10,18H,2-3,6-9,11H2,1H3
InChIKeyOPJXGOFTMMJNFR-UHFFFAOYSA-N
XLogP2.68
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline
CID 79712715
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CID 82981356
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 65326509
4-bromo-2-[[methyl(pentyl)amino]methyl]phenol
CID 82977633
2-chloro-6-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 112616281
4-methyl-2-[[methyl(2-piperazin-1-ylethyl)amino]methyl]phenol
CID 63325401
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862276
2-ethoxy-6-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82980200
2-(4-bromophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)acetamide
CID 18668140
1-(4-bromophenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]propan-1-ol
CID 63211396
N-[(3-bromothiophen-2-yl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207619

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol (CID 82979704) is 4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol is CN(CCN1CCCC1)Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol?
The InChIKey is OPJXGOFTMMJNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-16(8-9-17-6-2-3-7-17)11-12-10-13(15)4-5-14(12)18/h4-5,10,18H,2-3,6-9,11H2,1H3.
What are the key properties of 4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol?
4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol has a molecular weight of 313.24 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol is sourced from PubChem (CID 82979704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).