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

C14H20BrN3O2 — CID 103351318

IUPAC[1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine
SMILESCC1CCCN(Cc2cc(Br)cc([N+](=O)[O-])c2)C1CN
InChIInChI=1S/C14H20BrN3O2/c1-10-3-2-4-17(14(10)8-16)9-11-5-12(15)7-13(6-11)18(19)20/h5-7,10,14H,2-4,8-9,16H2,1H3
InChIKeyVKMKNYBVIQYQSE-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.92
Rot. Bonds4

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

[1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine (PubChem CID 103351318) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is [1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine
PubChem CID103351318
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name[1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine
SMILESCC1CCCN(Cc2cc(Br)cc([N+](=O)[O-])c2)C1CN
InChIInChI=1S/C14H20BrN3O2/c1-10-3-2-4-17(14(10)8-16)9-11-5-12(15)7-13(6-11)18(19)20/h5-7,10,14H,2-4,8-9,16H2,1H3
InChIKeyVKMKNYBVIQYQSE-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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-[(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-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 103351352
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072256
[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 106891806
[1-[(3-bromothiophen-2-yl)methyl]-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119925979
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356
[3-methyl-1-[(6-methyl-3-pyridinyl)methyl]piperidin-2-yl]methanamine
CID 113457157
[1-[(3-fluoro-5-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 115980981
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
CID 115980968

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine?
The IUPAC name of [1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine (CID 103351318) is [1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine.
What is the SMILES notation for [1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine?
The canonical SMILES for [1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine is CC1CCCN(Cc2cc(Br)cc([N+](=O)[O-])c2)C1CN.
What is the InChIKey of [1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine?
The InChIKey is VKMKNYBVIQYQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-10-3-2-4-17(14(10)8-16)9-11-5-12(15)7-13(6-11)18(19)20/h5-7,10,14H,2-4,8-9,16H2,1H3.
What are the key properties of [1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine?
[1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine has a molecular weight of 342.24 g/mol, XLogP of 2.92, 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]-3-methylpiperidin-2-yl]methanamine is sourced from PubChem (CID 103351318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).