N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine

C13H18FN3O2 — CID 107348937

IUPACN-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(NCc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C13H18FN3O2/c1-16-7-5-11(6-8-16)15-9-10-3-2-4-12(13(10)14)17(18)19/h2-4,11,15H,5-9H2,1H3
InChIKeyABTAVWJRGYXNLZ-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.92
Rot. Bonds4

About N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine

N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine (PubChem CID 107348937) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
PubChem CID107348937
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC NameN-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(NCc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C13H18FN3O2/c1-16-7-5-11(6-8-16)15-9-10-3-2-4-12(13(10)14)17(18)19/h2-4,11,15H,5-9H2,1H3
InChIKeyABTAVWJRGYXNLZ-UHFFFAOYSA-N
XLogP1.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.92
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-cyclopropyl-N-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 107349090
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one
CID 107349218
ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine
CID 142061578
N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 107348903
5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
CID 107349177
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 107349256
N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 107348405
N-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetamide
CID 107348962
4-methyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 43508989
1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 119124367

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine (CID 107348937) is N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine is CN1CCC(NCc2cccc([N+](=O)[O-])c2F)CC1.
What is the InChIKey of N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine?
The InChIKey is ABTAVWJRGYXNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-16-7-5-11(6-8-16)15-9-10-3-2-4-12(13(10)14)17(18)19/h2-4,11,15H,5-9H2,1H3.
What are the key properties of N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine?
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine has a molecular weight of 267.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 107348937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).