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

C15H22BrN3O2 — CID 114385764

IUPACN-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCN(C)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrN3O2/c1-10(2)17-9-11-6-7-18(3)15(11)13-5-4-12(16)8-14(13)19(20)21/h4-5,8,10-11,15,17H,6-7,9H2,1-3H3
InChIKeySGCBXCPPYOWQFW-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.35
Rot. Bonds5

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

N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine (PubChem CID 114385764) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine
PubChem CID114385764
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCN(C)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrN3O2/c1-10(2)17-9-11-6-7-18(3)15(11)13-5-4-12(16)8-14(13)19(20)21/h4-5,8,10-11,15,17H,6-7,9H2,1-3H3
InChIKeySGCBXCPPYOWQFW-UHFFFAOYSA-N
XLogP3.35
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.35
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]cyclopropanamine
CID 114385765
1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
CID 114385771
1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 114385767
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-[[2-(4-cyclopropylphenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine
CID 79977325
N-[[2-(3-bromofuran-2-yl)-1-methylpiperidin-3-yl]methyl]propan-2-amine
CID 106889408
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
CID 28592942
1-[2-(4-bromo-2-nitrophenyl)cyclopropyl]ethanamine
CID 114385682
N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]propan-2-amine
CID 114488894
1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
CID 62897062

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine (CID 114385764) is N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine is CC(C)NCC1CCN(C)C1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine?
The InChIKey is SGCBXCPPYOWQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-10(2)17-9-11-6-7-18(3)15(11)13-5-4-12(16)8-14(13)19(20)21/h4-5,8,10-11,15,17H,6-7,9H2,1-3H3.
What are the key properties of N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine?
N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine has a molecular weight of 356.26 g/mol, XLogP of 3.35, 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]propan-2-amine is sourced from PubChem (CID 114385764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).