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

C15H22FN3O2 — CID 115980412

IUPAC1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
SMILESCCN1CCC(CNCc2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H22FN3O2/c1-2-18-5-3-12(4-6-18)10-17-11-13-7-14(16)9-15(8-13)19(20)21/h7-9,12,17H,2-6,10-11H2,1H3
InChIKeyHKTZIBZANLNOIR-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.56
Rot. Bonds6

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

1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine (PubChem CID 115980412) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
PubChem CID115980412
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
SMILESCCN1CCC(CNCc2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H22FN3O2/c1-2-18-5-3-12(4-6-18)10-17-11-13-7-14(16)9-15(8-13)19(20)21/h7-9,12,17H,2-6,10-11H2,1H3
InChIKeyHKTZIBZANLNOIR-UHFFFAOYSA-N
XLogP2.56
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.56
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'}

Analyze 1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
N-[(3-chloro-5-fluorophenyl)methyl]-1-(1-ethylpiperidin-4-yl)methanamine
CID 114452786
2-[[(3-fluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 115980488
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112649123
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980466
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
N-[(1-ethylpiperidin-4-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80902144
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
CID 44533600

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine (CID 115980412) is 1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine is CCN1CCC(CNCc2cc(F)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine?
The InChIKey is HKTZIBZANLNOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-2-18-5-3-12(4-6-18)10-17-11-13-7-14(16)9-15(8-13)19(20)21/h7-9,12,17H,2-6,10-11H2,1H3.
What are the key properties of 1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine?
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine has a molecular weight of 295.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 115980412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).