5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline

C14H22BrN3 — CID 79712715

IUPAC5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline
SMILESCN(CCN1CCCC1)Cc1ccc(Br)cc1N
InChIInChI=1S/C14H22BrN3/c1-17(8-9-18-6-2-3-7-18)11-12-4-5-13(15)10-14(12)16/h4-5,10H,2-3,6-9,11,16H2,1H3
InChIKeyBXGBTAXUDMZPEQ-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.56
Rot. Bonds5

About 5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline

5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline (PubChem CID 79712715) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline
PubChem CID79712715
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline
SMILESCN(CCN1CCCC1)Cc1ccc(Br)cc1N
InChIInChI=1S/C14H22BrN3/c1-17(8-9-18-6-2-3-7-18)11-12-4-5-13(15)10-14(12)16/h4-5,10H,2-3,6-9,11,16H2,1H3
InChIKeyBXGBTAXUDMZPEQ-UHFFFAOYSA-N
XLogP2.56
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82979704
2-[(2-amino-4-bromophenyl)methyl-methylamino]ethanol
CID 114380401
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 65326509
N-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63289590
5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81055796
5-bromo-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 79712299
N-[(2-amino-4-bromophenyl)methyl]-N,1-dimethylpiperidin-3-amine
CID 79713286
N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 106785505
N-[(3-bromothiophen-2-yl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207619
2-chloro-6-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 112616281
5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 114890672
3-fluoro-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207857

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline?
The IUPAC name of 5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline (CID 79712715) is 5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline is CN(CCN1CCCC1)Cc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline?
The InChIKey is BXGBTAXUDMZPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-17(8-9-18-6-2-3-7-18)11-12-4-5-13(15)10-14(12)16/h4-5,10H,2-3,6-9,11,16H2,1H3.
What are the key properties of 5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline?
5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline has a molecular weight of 312.25 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline is sourced from PubChem (CID 79712715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).