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

C13H18BrN3O2 — CID 103351293

IUPAC[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine
SMILESNCC1CCCCN1Cc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18BrN3O2/c14-11-5-10(6-13(7-11)17(18)19)9-16-4-2-1-3-12(16)8-15/h5-7,12H,1-4,8-9,15H2
InChIKeyMXQAQUISDSQBNU-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.67
Rot. Bonds4

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

[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine (PubChem CID 103351293) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is [1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine
PubChem CID103351293
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine
SMILESNCC1CCCCN1Cc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18BrN3O2/c14-11-5-10(6-13(7-11)17(18)19)9-16-4-2-1-3-12(16)8-15/h5-7,12H,1-4,8-9,15H2
InChIKeyMXQAQUISDSQBNU-UHFFFAOYSA-N
XLogP2.67
TPSA72.40 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 ≤ 52.67
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-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 103351362
1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
CID 103351301
[1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine
CID 103351318
[1-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
[1-[(3-bromophenyl)methyl]piperidin-2-yl]methanamine
CID 43187044
[1-[(5-bromo-3-pyridinyl)methyl]piperidin-2-yl]methanamine
CID 115741342
[1-[(4-bromophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916130
[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916181
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-2-yl]methanamine
CID 115741520
[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926955
1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 103351352
[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113335455

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine?
The IUPAC name of [1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine (CID 103351293) is [1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine.
What is the SMILES notation for [1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine?
The canonical SMILES for [1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine is NCC1CCCCN1Cc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of [1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine?
The InChIKey is MXQAQUISDSQBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c14-11-5-10(6-13(7-11)17(18)19)9-16-4-2-1-3-12(16)8-15/h5-7,12H,1-4,8-9,15H2.
What are the key properties of [1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine?
[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine has a molecular weight of 328.21 g/mol, XLogP of 2.67, 4 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]piperidin-2-yl]methanamine is sourced from PubChem (CID 103351293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).