3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline

C17H19BrN2 — CID 43575573

IUPAC3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline
SMILESNc1cccc(Br)c1CN1CCCC1c1ccccc1
InChIInChI=1S/C17H19BrN2/c18-15-8-4-9-16(19)14(15)12-20-11-5-10-17(20)13-6-2-1-3-7-13/h1-4,6-9,17H,5,10-12,19H2
InChIKeyBIWATFHUFAWZDQ-UHFFFAOYSA-N
MW331.26 g/mol
LogP4.37
Rot. Bonds3

About 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline

3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline (PubChem CID 43575573) has the molecular formula C17H19BrN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline
PubChem CID43575573
Molecular FormulaC17H19BrN2
Molecular Weight331.26 g/mol
Exact Mass330.07
IUPAC Name3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline
SMILESNc1cccc(Br)c1CN1CCCC1c1ccccc1
InChIInChI=1S/C17H19BrN2/c18-15-8-4-9-16(19)14(15)12-20-11-5-10-17(20)13-6-2-1-3-7-13/h1-4,6-9,17H,5,10-12,19H2
InChIKeyBIWATFHUFAWZDQ-UHFFFAOYSA-N
XLogP4.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 60973615
2-(azocan-1-ylmethyl)-3-bromoaniline
CID 43349679
ethane;1-ethyl-2-phenylpyrrolidine
CID 177062481
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline
CID 43620149
4-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]benzamide
CID 51476383
2-(2-phenylpiperidin-1-yl)ethanamine
CID 69157822
1-[(5-chlorothiophen-2-yl)methyl]-2-phenylpyrrolidine
CID 55506302
1-ethyl-2-phenylazepane
CID 59678181
5-(1-benzylpyrrolidin-2-yl)-2-bromopyridine
CID 102539234
1-(4-aminophenyl)-2-(2-phenylpyrrolidin-1-yl)ethanol
CID 62266444
2-methyl-1-(2-phenylpyrrolidin-1-yl)propan-2-ol
CID 110932472
1-[(2-amino-6-bromophenyl)methyl]-4-methylpiperidine-2,6-dione
CID 79499000

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline (CID 43575573) is 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline is Nc1cccc(Br)c1CN1CCCC1c1ccccc1.
What is the InChIKey of 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline?
The InChIKey is BIWATFHUFAWZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2/c18-15-8-4-9-16(19)14(15)12-20-11-5-10-17(20)13-6-2-1-3-7-13/h1-4,6-9,17H,5,10-12,19H2.
What are the key properties of 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline?
3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline has a molecular weight of 331.26 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 43575573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).