4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline

C17H19BrN2O — CID 62916334

IUPAC4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline
SMILESNc1ccc(OC2CCN(Cc3ccccc3)C2)c(Br)c1
InChIInChI=1S/C17H19BrN2O/c18-16-10-14(19)6-7-17(16)21-15-8-9-20(12-15)11-13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12,19H2
InChIKeyRAVLAWDBTHBOCO-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.68
Rot. Bonds4

About 4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline

4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline (PubChem CID 62916334) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline.

Molecular Properties

Compound Name4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline
PubChem CID62916334
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline
SMILESNc1ccc(OC2CCN(Cc3ccccc3)C2)c(Br)c1
InChIInChI=1S/C17H19BrN2O/c18-16-10-14(19)6-7-17(16)21-15-8-9-20(12-15)11-13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12,19H2
InChIKeyRAVLAWDBTHBOCO-UHFFFAOYSA-N
XLogP3.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzylpyrrolidin-3-yl)oxy-3-fluoroaniline
CID 62916163
1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine
CID 130558138
2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 86670933
4-(1-benzylpyrrolidin-3-yl)oxy-5-bromopyrimidin-2-amine
CID 80879763
8-(1-benzylpyrrolidin-3-yl)oxyquinolin-2-amine
CID 22254574
O-(1-benzylpyrrolidin-3-yl)hydroxylamine;hydrochloride
CID 142714057
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
2-(1-benzylpyrrolidin-3-yl)oxy-5-bromopyridine
CID 62918212
2-(1-benzylpyrrolidin-3-yl)oxypyridin-3-amine
CID 62911300
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204
6-(1-benzylpyrrolidin-3-yl)oxy-7-methylisoquinolin-1-amine
CID 68875331
2-(1-benzylpyrrolidin-3-yl)oxy-6-chloropyridin-3-amine
CID 115474532

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline?
The IUPAC name of 4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline (CID 62916334) is 4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline.
What is the SMILES notation for 4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline?
The canonical SMILES for 4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline is Nc1ccc(OC2CCN(Cc3ccccc3)C2)c(Br)c1.
What is the InChIKey of 4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline?
The InChIKey is RAVLAWDBTHBOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-16-10-14(19)6-7-17(16)21-15-8-9-20(12-15)11-13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12,19H2.
What are the key properties of 4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline?
4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline has a molecular weight of 347.26 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline is sourced from PubChem (CID 62916334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).