1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine

C15H22BrN3O2 — CID 114385771

IUPAC1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(C(C)C)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrN3O2/c1-10(2)18-7-6-11(9-17-3)15(18)13-5-4-12(16)8-14(13)19(20)21/h4-5,8,10-11,15,17H,6-7,9H2,1-3H3
InChIKeyUNZBWAOCCQHBLT-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.35
Rot. Bonds5

About 1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine

1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 114385771) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
PubChem CID114385771
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(C(C)C)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrN3O2/c1-10(2)18-7-6-11(9-17-3)15(18)13-5-4-12(16)8-14(13)19(20)21/h4-5,8,10-11,15,17H,6-7,9H2,1-3H3
InChIKeyUNZBWAOCCQHBLT-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

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
N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine
CID 114385764
N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine
CID 114385765
[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine
CID 114385755
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
CID 28592942
(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543076
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline
CID 65341682
1-[2-(4-bromo-2-nitrophenyl)cyclopropyl]ethanamine
CID 114385682
1-[2-(2-chloro-6-methoxyphenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
CID 104818691

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine (CID 114385771) is 1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(C(C)C)C1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is UNZBWAOCCQHBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-10(2)18-7-6-11(9-17-3)15(18)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 1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine?
1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine 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 1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 114385771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).