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

C15H22BrN3O2 — CID 114385756

IUPAC1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine
SMILESCCN1CCCC(CNC)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrN3O2/c1-3-18-8-4-5-11(10-17-2)15(18)13-7-6-12(16)9-14(13)19(20)21/h6-7,9,11,15,17H,3-5,8,10H2,1-2H3
InChIKeyVTVCHBIQZNVIFE-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.35
Rot. Bonds5

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

1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine (PubChem CID 114385756) 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-ethylpiperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine
PubChem CID114385756
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine
SMILESCCN1CCCC(CNC)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrN3O2/c1-3-18-8-4-5-11(10-17-2)15(18)13-7-6-12(16)9-14(13)19(20)21/h6-7,9,11,15,17H,3-5,8,10H2,1-2H3
InChIKeyVTVCHBIQZNVIFE-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
[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine
CID 114385755
1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
CID 114385771
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
1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine
CID 105411489
(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-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603
4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline
CID 43746560
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine (CID 114385756) is 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine is CCN1CCCC(CNC)C1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine?
The InChIKey is VTVCHBIQZNVIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-3-18-8-4-5-11(10-17-2)15(18)13-7-6-12(16)9-14(13)19(20)21/h6-7,9,11,15,17H,3-5,8,10H2,1-2H3.
What are the key properties of 1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine?
1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-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-ethylpiperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 114385756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).