2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone

C14H20BrN3O — CID 61438813

IUPAC2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)Cc1c(N)cccc1Br
InChIInChI=1S/C14H20BrN3O/c1-17(10-14(19)18-7-2-3-8-18)9-11-12(15)5-4-6-13(11)16/h4-6H,2-3,7-10,16H2,1H3
InChIKeyACJBAVAKLJRCSE-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.09
Rot. Bonds4

About 2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone

2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 61438813) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID61438813
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)Cc1c(N)cccc1Br
InChIInChI=1S/C14H20BrN3O/c1-17(10-14(19)18-7-2-3-8-18)9-11-12(15)5-4-6-13(11)16/h4-6H,2-3,7-10,16H2,1H3
InChIKeyACJBAVAKLJRCSE-UHFFFAOYSA-N
XLogP2.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.09
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

2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 43383734
2-(2-amino-N-methylanilino)-1-pyrrolidin-1-ylethanone
CID 61438205
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
2-[(3-hydroxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 79670313
3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 102767199
2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62102227
1-[2-[(2-bromophenyl)methyl-methylamino]acetyl]piperidine-4-carboxamide
CID 78787606
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 61441999
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone (CID 61438813) is 2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)Cc1c(N)cccc1Br.
What is the InChIKey of 2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is ACJBAVAKLJRCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-17(10-14(19)18-7-2-3-8-18)9-11-12(15)5-4-6-13(11)16/h4-6H,2-3,7-10,16H2,1H3.
What are the key properties of 2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 326.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 61438813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).