1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol

C13H19BrN2O — CID 112624535

IUPAC1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(Cc2ccc(Br)c(N)c2)C1
InChIInChI=1S/C13H19BrN2O/c1-9(17)11-4-5-16(8-11)7-10-2-3-12(14)13(15)6-10/h2-3,6,9,11,17H,4-5,7-8,15H2,1H3
InChIKeyLPUJJEOGMQKLFW-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.23
Rot. Bonds3

About 1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol

1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol (PubChem CID 112624535) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
PubChem CID112624535
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(Cc2ccc(Br)c(N)c2)C1
InChIInChI=1S/C13H19BrN2O/c1-9(17)11-4-5-16(8-11)7-10-2-3-12(14)13(15)6-10/h2-3,6,9,11,17H,4-5,7-8,15H2,1H3
InChIKeyLPUJJEOGMQKLFW-UHFFFAOYSA-N
XLogP2.23
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 115557189
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103657157
1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]ethanol
CID 103657050
2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol
CID 110022595
2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
CID 115556962
1-[1-[[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 110019767
1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one
CID 115557377
2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 103531057
2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 115557236

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol (CID 112624535) is 1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol is CC(O)C1CCN(Cc2ccc(Br)c(N)c2)C1.
What is the InChIKey of 1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol?
The InChIKey is LPUJJEOGMQKLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9(17)11-4-5-16(8-11)7-10-2-3-12(14)13(15)6-10/h2-3,6,9,11,17H,4-5,7-8,15H2,1H3.
What are the key properties of 1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol?
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol has a molecular weight of 299.21 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 112624535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).