N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine

C13H18BrN3O2 — CID 55097567

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESO=[N+]([O-])c1ccc(CNCCN2CCCC2)c(Br)c1
InChIInChI=1S/C13H18BrN3O2/c14-13-9-12(17(18)19)4-3-11(13)10-15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8,10H2
InChIKeyLAQLCWUTSBKEGG-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.54
Rot. Bonds6

About N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine

N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 55097567) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID55097567
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESO=[N+]([O-])c1ccc(CNCCN2CCCC2)c(Br)c1
InChIInChI=1S/C13H18BrN3O2/c14-13-9-12(17(18)19)4-3-11(13)10-15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8,10H2
InChIKeyLAQLCWUTSBKEGG-UHFFFAOYSA-N
XLogP2.54
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025703
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688833
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65109167
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 113487501
N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518633
N-[(2,4-dibromophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 107938811
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 79534244

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine (CID 55097567) is N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine is O=[N+]([O-])c1ccc(CNCCN2CCCC2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is LAQLCWUTSBKEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c14-13-9-12(17(18)19)4-3-11(13)10-15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8,10H2.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 328.21 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 55097567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).