1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine

C13H19BrN2 — CID 62908297

IUPAC1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C13H19BrN2/c1-10(15-2)11-5-6-13(12(14)9-11)16-7-3-4-8-16/h5-6,9-10,15H,3-4,7-8H2,1-2H3
InChIKeyGVAOBXPWNXVUMA-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.33
Rot. Bonds3

About 1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine

1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine (PubChem CID 62908297) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
PubChem CID62908297
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C13H19BrN2/c1-10(15-2)11-5-6-13(12(14)9-11)16-7-3-4-8-16/h5-6,9-10,15H,3-4,7-8H2,1-2H3
InChIKeyGVAOBXPWNXVUMA-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.33
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

1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine
CID 63170291
N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 55130910
1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine
CID 62974132
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 62908518
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine
CID 66391336
1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine
CID 64577052
N-methyl-1-(4-pyrrolidin-1-ylphenyl)ethanamine
CID 43283919
methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate
CID 117499401
1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 62908315
N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
CID 63622984
1-(2-bromo-4-propan-2-ylphenyl)-4-methylpiperazine
CID 177267387

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine?
The IUPAC name of 1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine (CID 62908297) is 1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine is CNC(C)c1ccc(N2CCCC2)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine?
The InChIKey is GVAOBXPWNXVUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-10(15-2)11-5-6-13(12(14)9-11)16-7-3-4-8-16/h5-6,9-10,15H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine?
1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine has a molecular weight of 283.21 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine is sourced from PubChem (CID 62908297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).