3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine

C21H26BrClN2O — CID 135174232

IUPAC3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine
SMILESClc1ccc(COc2ccccc2CCCNCC2CCNC2)c(Br)c1
InChIInChI=1S/C21H26BrClN2O/c22-20-12-19(23)8-7-18(20)15-26-21-6-2-1-4-17(21)5-3-10-24-13-16-9-11-25-14-16/h1-2,4,6-8,12,16,24-25H,3,5,9-11,13-15H2
InChIKeyUHOYHHOKVBNOFM-UHFFFAOYSA-N
MW437.81 g/mol
LogP4.81
Rot. Bonds9

About 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine

3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine (PubChem CID 135174232) has the molecular formula C21H26BrClN2O and a molecular weight of 437.81 g/mol. Its IUPAC name is 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine
PubChem CID135174232
Molecular FormulaC21H26BrClN2O
Molecular Weight437.81 g/mol
Exact Mass436.09
IUPAC Name3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine
SMILESClc1ccc(COc2ccccc2CCCNCC2CCNC2)c(Br)c1
InChIInChI=1S/C21H26BrClN2O/c22-20-12-19(23)8-7-18(20)15-26-21-6-2-1-4-17(21)5-3-10-24-13-16-9-11-25-14-16/h1-2,4,6-8,12,16,24-25H,3,5,9-11,13-15H2
InChIKeyUHOYHHOKVBNOFM-UHFFFAOYSA-N
XLogP4.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine 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

4-[3-[2-[(4-chlorophenyl)methoxy]phenyl]propyl]piperidine
CID 160587805
N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 171620401
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538134
N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride
CID 171620502
N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135174667
2-(2-bromophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 115210021
3-[3-[2-[(4-chlorophenyl)methoxy]phenyl]propyl]azetidine
CID 159672639
1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine
CID 135164671
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538161
3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine
CID 56830487
[3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium
CID 135164753
N-[(2-fluorophenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208851

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine (CID 135174232) is 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine is Clc1ccc(COc2ccccc2CCCNCC2CCNC2)c(Br)c1.
What is the InChIKey of 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine?
The InChIKey is UHOYHHOKVBNOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClN2O/c22-20-12-19(23)8-7-18(20)15-26-21-6-2-1-4-17(21)5-3-10-24-13-16-9-11-25-14-16/h1-2,4,6-8,12,16,24-25H,3,5,9-11,13-15H2.
What are the key properties of 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine?
3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine has a molecular weight of 437.81 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 135174232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).