N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine

C14H20BrClN2 — CID 107613124

IUPACN-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ccc(Br)c(Cl)c2)C1
InChIInChI=1S/C14H20BrClN2/c1-2-6-17-9-11-5-7-18(10-11)12-3-4-13(15)14(16)8-12/h3-4,8,11,17H,2,5-7,9-10H2,1H3
InChIKeyWTRDJHAZWMUWMI-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.93
Rot. Bonds5

About N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine

N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 107613124) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID107613124
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC NameN-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ccc(Br)c(Cl)c2)C1
InChIInChI=1S/C14H20BrClN2/c1-2-6-17-9-11-5-7-18(10-11)12-3-4-13(15)14(16)8-12/h3-4,8,11,17H,2,5-7,9-10H2,1H3
InChIKeyWTRDJHAZWMUWMI-UHFFFAOYSA-N
XLogP3.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-bromo-3-fluorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 65436366
N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55082717
1-(4-bromo-3-chlorophenyl)-N-propylpyrrolidin-3-amine
CID 107613067
N-[[1-(3,5-dichlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62513027
N-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792830
N-[[1-(2-bromo-5-fluorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 107636418
N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081199
1-(4-bromo-3-chlorophenyl)-N-ethylpyrrolidin-3-amine
CID 107613078
N-[[1-(2-chloro-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 107636404
N-[[1-(3,5-difluorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081336
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62513094
N-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62514030

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine (CID 107613124) is N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine is CCCNCC1CCN(c2ccc(Br)c(Cl)c2)C1.
What is the InChIKey of N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is WTRDJHAZWMUWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c1-2-6-17-9-11-5-7-18(10-11)12-3-4-13(15)14(16)8-12/h3-4,8,11,17H,2,5-7,9-10H2,1H3.
What are the key properties of N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 331.69 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 107613124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).