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

C14H20BrN3O2 — CID 114385767

IUPAC1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCCN1CCC(CNC)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-3-17-7-6-10(9-16-2)14(17)12-5-4-11(15)8-13(12)18(19)20/h4-5,8,10,14,16H,3,6-7,9H2,1-2H3
InChIKeyFHNIVDZALRGHAX-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.96
Rot. Bonds5

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

1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 114385767) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
PubChem CID114385767
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCCN1CCC(CNC)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-3-17-7-6-10(9-16-2)14(17)12-5-4-11(15)8-13(12)18(19)20/h4-5,8,10,14,16H,3,6-7,9H2,1-2H3
InChIKeyFHNIVDZALRGHAX-UHFFFAOYSA-N
XLogP2.96
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.96
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-ethylpiperidin-3-yl]-N-methylmethanamine
CID 114385756
1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
CID 114385771
[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine
CID 114385755
N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine
CID 114385765
N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine
CID 114385764
(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543076
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 102844581
1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
CID 28592942
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133292809
1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine
CID 105411489

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine (CID 114385767) is 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine is CCN1CCC(CNC)C1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is FHNIVDZALRGHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-3-17-7-6-10(9-16-2)14(17)12-5-4-11(15)8-13(12)18(19)20/h4-5,8,10,14,16H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine?
1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 342.24 g/mol, XLogP of 2.96, 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-ethylpyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 114385767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).