1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine

C17H26BrN3 — CID 63170291

IUPAC1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCC(N3CCCC3)C2)c(Br)c1
InChIInChI=1S/C17H26BrN3/c1-13(19-2)14-5-6-17(16(18)11-14)21-10-7-15(12-21)20-8-3-4-9-20/h5-6,11,13,15,19H,3-4,7-10,12H2,1-2H3
InChIKeyQWDQLXQHOIMKPV-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.40
Rot. Bonds4

About 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine

1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine (PubChem CID 63170291) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine
PubChem CID63170291
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCC(N3CCCC3)C2)c(Br)c1
InChIInChI=1S/C17H26BrN3/c1-13(19-2)14-5-6-17(16(18)11-14)21-10-7-15(12-21)20-8-3-4-9-20/h5-6,11,13,15,19H,3-4,7-10,12H2,1-2H3
InChIKeyQWDQLXQHOIMKPV-UHFFFAOYSA-N
XLogP3.40
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine 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

1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 62908297
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 62908518
1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine
CID 62974132
1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine
CID 66391336
1-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromophenyl]-N-methylethanamine
CID 82955447
1-[3-bromo-4-(3-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909668
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-N-methylpiperidine-3-carboxamide
CID 103196774
1-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958895
1-[3-bromo-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909726
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
(1R)-1-[4-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 78936816

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine (CID 63170291) is 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(N2CCC(N3CCCC3)C2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine?
The InChIKey is QWDQLXQHOIMKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c1-13(19-2)14-5-6-17(16(18)11-14)21-10-7-15(12-21)20-8-3-4-9-20/h5-6,11,13,15,19H,3-4,7-10,12H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine?
1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine has a molecular weight of 352.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 63170291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).