1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine

C14H20BrN3O2 — CID 103351301

IUPAC1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
SMILESCC(N)C1CCCCN1Cc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20BrN3O2/c1-10(16)14-4-2-3-5-17(14)9-11-6-12(15)8-13(7-11)18(19)20/h6-8,10,14H,2-5,9,16H2,1H3
InChIKeyKAJZRSGDRNGKJZ-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.06
Rot. Bonds4

About 1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine

1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine (PubChem CID 103351301) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
PubChem CID103351301
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
SMILESCC(N)C1CCCCN1Cc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20BrN3O2/c1-10(16)14-4-2-3-5-17(14)9-11-6-12(15)8-13(7-11)18(19)20/h6-8,10,14H,2-5,9,16H2,1H3
InChIKeyKAJZRSGDRNGKJZ-UHFFFAOYSA-N
XLogP3.06
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.06
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-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
CID 115980968
[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103351293
[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 103351362
[1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine
CID 103351318
(1R)-1-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 95353429
1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 103351352
4-[[2-(1-aminoethyl)piperidin-1-yl]methyl]phenol
CID 63254190
1-[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-2-yl]ethanamine
CID 55170113
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 103350758
1-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]ethanamine
CID 63254271
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-nitrophenyl)ethanone
CID 119435716
1-[1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-2-yl]ethanamine
CID 65027028

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine?
The IUPAC name of 1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine (CID 103351301) is 1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine.
What is the SMILES notation for 1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine?
The canonical SMILES for 1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine is CC(N)C1CCCCN1Cc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine?
The InChIKey is KAJZRSGDRNGKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-10(16)14-4-2-3-5-17(14)9-11-6-12(15)8-13(7-11)18(19)20/h6-8,10,14H,2-5,9,16H2,1H3.
What are the key properties of 1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine?
1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine has a molecular weight of 342.24 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine is sourced from PubChem (CID 103351301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).