1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine

C12H16BrN3O2 — CID 115558460

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
SMILESNC1CCCN(Cc2ccc(Br)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H16BrN3O2/c13-11-4-3-9(6-12(11)16(17)18)7-15-5-1-2-10(14)8-15/h3-4,6,10H,1-2,5,7-8,14H2
InChIKeyBAAWCTHFGUGTSN-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.28
Rot. Bonds3

About 1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine

1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine (PubChem CID 115558460) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
PubChem CID115558460
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
SMILESNC1CCCN(Cc2ccc(Br)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H16BrN3O2/c13-11-4-3-9(6-12(11)16(17)18)7-15-5-1-2-10(14)8-15/h3-4,6,10H,1-2,5,7-8,14H2
InChIKeyBAAWCTHFGUGTSN-UHFFFAOYSA-N
XLogP2.28
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.28
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]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
(3R)-1-[(4-bromo-3-chlorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 120846008
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
(3R)-1-[(3-bromo-4-methylphenyl)methyl]piperidin-3-amine
CID 99717486
1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 113335252
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 115558500
(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 75509507
1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine (CID 115558460) is 1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine is NC1CCCN(Cc2ccc(Br)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine?
The InChIKey is BAAWCTHFGUGTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-11-4-3-9(6-12(11)16(17)18)7-15-5-1-2-10(14)8-15/h3-4,6,10H,1-2,5,7-8,14H2.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine?
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine has a molecular weight of 314.18 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 115558460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).