1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine

C13H18BrN3O2 — CID 65343117

IUPAC1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18BrN3O2/c1-15-9-10-4-6-16(7-5-10)13-8-11(14)2-3-12(13)17(18)19/h2-3,8,10,15H,4-7,9H2,1H3
InChIKeyXDVFGGGQDMHBCW-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.79
Rot. Bonds4

About 1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine

1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine (PubChem CID 65343117) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
PubChem CID65343117
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18BrN3O2/c1-15-9-10-4-6-16(7-5-10)13-8-11(14)2-3-12(13)17(18)19/h2-3,8,10,15H,4-7,9H2,1H3
InChIKeyXDVFGGGQDMHBCW-UHFFFAOYSA-N
XLogP2.79
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.79
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

(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543076
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268
1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 79867412
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
1-(5-bromo-2-nitrophenyl)-N-(2-methoxyphenyl)piperidin-4-amine
CID 133368865
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249654
tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate
CID 68853923
1-[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-4-yl]-N-methylmethanamine
CID 115323244
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine (CID 65343117) is 1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine is CNCC1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine?
The InChIKey is XDVFGGGQDMHBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-15-9-10-4-6-16(7-5-10)13-8-11(14)2-3-12(13)17(18)19/h2-3,8,10,15H,4-7,9H2,1H3.
What are the key properties of 1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine?
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine has a molecular weight of 328.21 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 65343117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).