2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine

C15H22BrN3O2 — CID 115558520

IUPAC2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-17-7-4-12-5-8-18(9-6-12)11-13-2-3-14(16)15(10-13)19(20)21/h2-3,10,12,17H,4-9,11H2,1H3
InChIKeyDUAXDEYYINAKFQ-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.18
Rot. Bonds6

About 2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine

2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine (PubChem CID 115558520) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
PubChem CID115558520
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-17-7-4-12-5-8-18(9-6-12)11-13-2-3-14(16)15(10-13)19(20)21/h2-3,10,12,17H,4-9,11H2,1H3
InChIKeyDUAXDEYYINAKFQ-UHFFFAOYSA-N
XLogP3.18
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.18
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-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
2-[1-[(2-fluoro-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 107350281
1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 115558500
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
2-[1-[(3-iodophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 114283042
[4-[(3-ethylpyrrolidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 113418785
2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 106264865
1-[(4-hydrazinyl-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 62244541

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine (CID 115558520) is 2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine is CNCCC1CCN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The InChIKey is DUAXDEYYINAKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-17-7-4-12-5-8-18(9-6-12)11-13-2-3-14(16)15(10-13)19(20)21/h2-3,10,12,17H,4-9,11H2,1H3.
What are the key properties of 2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine has a molecular weight of 356.26 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 115558520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).