1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine

C13H18BrN3O2 — CID 103351352

IUPAC1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine
SMILESCC1CN(Cc2cc(Br)cc([N+](=O)[O-])c2)CCC1N
InChIInChI=1S/C13H18BrN3O2/c1-9-7-16(3-2-13(9)15)8-10-4-11(14)6-12(5-10)17(18)19/h4-6,9,13H,2-3,7-8,15H2,1H3
InChIKeyXUDLALRSKSISIK-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.53
Rot. Bonds3

About 1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine

1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine (PubChem CID 103351352) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine
PubChem CID103351352
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine
SMILESCC1CN(Cc2cc(Br)cc([N+](=O)[O-])c2)CCC1N
InChIInChI=1S/C13H18BrN3O2/c1-9-7-16(3-2-13(9)15)8-10-4-11(14)6-12(5-10)17(18)19/h4-6,9,13H,2-3,7-8,15H2,1H3
InChIKeyXUDLALRSKSISIK-UHFFFAOYSA-N
XLogP2.53
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.53
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

N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356
[1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine
CID 103351318
[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 103351362
(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103351293
1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
CID 103351301
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
1-[(2-methoxy-4-pyridinyl)methyl]-3-methylpiperidin-4-amine
CID 62993484
N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 103350689
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79879309

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine?
The IUPAC name of 1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine (CID 103351352) is 1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine.
What is the SMILES notation for 1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine?
The canonical SMILES for 1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine is CC1CN(Cc2cc(Br)cc([N+](=O)[O-])c2)CCC1N.
What is the InChIKey of 1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine?
The InChIKey is XUDLALRSKSISIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-9-7-16(3-2-13(9)15)8-10-4-11(14)6-12(5-10)17(18)19/h4-6,9,13H,2-3,7-8,15H2,1H3.
What are the key properties of 1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine?
1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine has a molecular weight of 328.21 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine is sourced from PubChem (CID 103351352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).