N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine

C15H20BrN3O2 — CID 114385765

IUPACN-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine
SMILESCN1CCC(CNC2CC2)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrN3O2/c1-18-7-6-10(9-17-12-3-4-12)15(18)13-5-2-11(16)8-14(13)19(20)21/h2,5,8,10,12,15,17H,3-4,6-7,9H2,1H3
InChIKeyKZHGRCUZCIQKGF-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.10
Rot. Bonds5

About N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine

N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine (PubChem CID 114385765) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine
PubChem CID114385765
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine
SMILESCN1CCC(CNC2CC2)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrN3O2/c1-18-7-6-10(9-17-12-3-4-12)15(18)13-5-2-11(16)8-14(13)19(20)21/h2,5,8,10,12,15,17H,3-4,6-7,9H2,1H3
InChIKeyKZHGRCUZCIQKGF-UHFFFAOYSA-N
XLogP3.10
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine
CID 114385764
1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 114385767
1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
CID 114385771
1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine
CID 114385756
[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine
CID 114385755
N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 114381535
4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
CID 28592942
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 106252869
4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine
CID 114380918
4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
CID 63898789
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine (CID 114385765) is N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine is CN1CCC(CNC2CC2)C1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine?
The InChIKey is KZHGRCUZCIQKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-18-7-6-10(9-17-12-3-4-12)15(18)13-5-2-11(16)8-14(13)19(20)21/h2,5,8,10,12,15,17H,3-4,6-7,9H2,1H3.
What are the key properties of N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine?
N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine has a molecular weight of 354.25 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114385765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).