N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine

C15H23BrN2 — CID 55130910

IUPACN-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C15H23BrN2/c1-3-8-17-12(2)13-6-7-15(14(16)11-13)18-9-4-5-10-18/h6-7,11-12,17H,3-5,8-10H2,1-2H3
InChIKeyRLOGJBHGUNPYSG-UHFFFAOYSA-N
MW311.27 g/mol
LogP4.11
Rot. Bonds5

About N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine

N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine (PubChem CID 55130910) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
PubChem CID55130910
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC NameN-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C15H23BrN2/c1-3-8-17-12(2)13-6-7-15(14(16)11-13)18-9-4-5-10-18/h6-7,11-12,17H,3-5,8-10H2,1-2H3
InChIKeyRLOGJBHGUNPYSG-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
CID 63622984
N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 102959023
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 29080194
N-[1-(3-chloro-4-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 62908479
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
CID 29080205
1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 62908297
1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 115965448
1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164194
1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 62908315
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]pentan-1-amine
CID 29064023
1-[3-bromo-4-(3-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909668
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine (CID 55130910) is N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine is CCCNC(C)c1ccc(N2CCCC2)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine?
The InChIKey is RLOGJBHGUNPYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-3-8-17-12(2)13-6-7-15(14(16)11-13)18-9-4-5-10-18/h6-7,11-12,17H,3-5,8-10H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine?
N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine has a molecular weight of 311.27 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 55130910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).