3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline

C14H21BrN2O — CID 115210208

IUPAC3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
SMILESCOc1ccc(N(C)CCC2CCCN2)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-17(9-7-11-4-3-8-16-11)12-5-6-14(18-2)13(15)10-12/h5-6,10-11,16H,3-4,7-9H2,1-2H3
InChIKeyGVRPGVUAYHFODT-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.04
Rot. Bonds5

About 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline

3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline (PubChem CID 115210208) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
PubChem CID115210208
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
SMILESCOc1ccc(N(C)CCC2CCCN2)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-17(9-7-11-4-3-8-16-11)12-5-6-14(18-2)13(15)10-12/h5-6,10-11,16H,3-4,7-9H2,1-2H3
InChIKeyGVRPGVUAYHFODT-UHFFFAOYSA-N
XLogP3.04
TPSA24.50 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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)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

3,4-dimethoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210196
3-ethyl-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210219
4-ethoxy-3-fluoro-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210222
N-methyl-N-(2-pyrrolidin-2-ylethyl)-1H-pyrrol-3-amine
CID 115210229
4-ethylsulfanyl-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210239
2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208373
N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 115201089
3-fluoro-4-methoxy-N-methyl-N-(2-morpholin-3-ylethyl)aniline
CID 115238903
5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
CID 115236332
3-hydroxy-4-methoxy-N-methyl-N-(2-piperidin-2-ylethyl)benzamide
CID 79737443
5-ethyl-2-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 115208156
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621675

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline?
The IUPAC name of 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline (CID 115210208) is 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline.
What is the SMILES notation for 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline?
The canonical SMILES for 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline is COc1ccc(N(C)CCC2CCCN2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline?
The InChIKey is GVRPGVUAYHFODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-17(9-7-11-4-3-8-16-11)12-5-6-14(18-2)13(15)10-12/h5-6,10-11,16H,3-4,7-9H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline?
3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline has a molecular weight of 313.24 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline is sourced from PubChem (CID 115210208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).