N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine

C14H20FN3O2 — CID 115980411

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
SMILESCN1CCC(CNCc2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20FN3O2/c1-17-4-2-11(3-5-17)9-16-10-12-6-13(15)8-14(7-12)18(19)20/h6-8,11,16H,2-5,9-10H2,1H3
InChIKeyKJAJIZKSCVBORS-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.17
Rot. Bonds5

About N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine

N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine (PubChem CID 115980411) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
PubChem CID115980411
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
SMILESCN1CCC(CNCc2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20FN3O2/c1-17-4-2-11(3-5-17)9-16-10-12-6-13(15)8-14(7-12)18(19)20/h6-8,11,16H,2-5,9-10H2,1H3
InChIKeyKJAJIZKSCVBORS-UHFFFAOYSA-N
XLogP2.17
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.17
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-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
2-[[(3-fluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 115980488
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980466
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 115980961
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine (CID 115980411) is N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine is CN1CCC(CNCc2cc(F)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
The InChIKey is KJAJIZKSCVBORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-17-4-2-11(3-5-17)9-16-10-12-6-13(15)8-14(7-12)18(19)20/h6-8,11,16H,2-5,9-10H2,1H3.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine has a molecular weight of 281.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine is sourced from PubChem (CID 115980411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).