2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol

C12H17BrN2O — CID 114796896

IUPAC2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol
SMILESNc1ccc(N2CCC(CCO)C2)c(Br)c1
InChIInChI=1S/C12H17BrN2O/c13-11-7-10(14)1-2-12(11)15-5-3-9(8-15)4-6-16/h1-2,7,9,16H,3-6,8,14H2
InChIKeyCAGORFZBRFTPLC-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.24
Rot. Bonds3

About 2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol

2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 114796896) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol
PubChem CID114796896
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol
SMILESNc1ccc(N2CCC(CCO)C2)c(Br)c1
InChIInChI=1S/C12H17BrN2O/c13-11-7-10(14)1-2-12(11)15-5-3-9(8-15)4-6-16/h1-2,7,9,16H,3-6,8,14H2
InChIKeyCAGORFZBRFTPLC-UHFFFAOYSA-N
XLogP2.24
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 114796888
2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol
CID 114796849
1-(4-amino-2-bromophenyl)pyrrolidin-3-ol
CID 62917357
2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 114278376
2-[1-(3-aminophenyl)pyrrolidin-3-yl]ethanol
CID 114796856
3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
CID 62995649
2-[1-(3,4-diaminophenyl)pyrrolidin-3-yl]ethanol
CID 106751244
[4-(4-amino-2-bromophenyl)morpholin-2-yl]methanol
CID 81205561
1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 114798037
[1-(2,4-dibromophenyl)pyrrolidin-3-yl]methanamine
CID 61474220
2-[1-(3-amino-5-bromo-4-pyridinyl)pyrrolidin-3-yl]ethanol
CID 103518567
2-[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028465

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol (CID 114796896) is 2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol is Nc1ccc(N2CCC(CCO)C2)c(Br)c1.
What is the InChIKey of 2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is CAGORFZBRFTPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c13-11-7-10(14)1-2-12(11)15-5-3-9(8-15)4-6-16/h1-2,7,9,16H,3-6,8,14H2.
What are the key properties of 2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol?
2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 285.18 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114796896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).