N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine

C15H23N3O2 — CID 61205255

IUPACN-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine
SMILESCNCC1CCCN(C(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H23N3O2/c1-12(14-5-7-15(8-6-14)18(19)20)17-9-3-4-13(11-17)10-16-2/h5-8,12-13,16H,3-4,9-11H2,1-2H3
InChIKeyHNKUTXSRLGGPQS-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.59
Rot. Bonds5

About N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine

N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine (PubChem CID 61205255) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine
PubChem CID61205255
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine
SMILESCNCC1CCCN(C(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H23N3O2/c1-12(14-5-7-15(8-6-14)18(19)20)17-9-3-4-13(11-17)10-16-2/h5-8,12-13,16H,3-4,9-11H2,1-2H3
InChIKeyHNKUTXSRLGGPQS-UHFFFAOYSA-N
XLogP2.59
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.59
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

N-methyl-1-[1-[1-(4-propan-2-ylphenyl)ethyl]piperidin-3-yl]methanamine
CID 61204878
N-methyl-1-[1-(1-phenylethyl)piperidin-3-yl]methanamine;hydrochloride
CID 119914413
N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 80550986
4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 55170195
N-[[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]propan-2-amine
CID 63240956
1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 112630141
N-methyl-1-[1-[1-(2-nitrophenyl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119922075
2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728507
N-methyl-1-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]methanamine
CID 61206350
3-methyl-1-[1-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 79880151
N-[[(3R)-1-[(1R)-1-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100838903
1-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119914638

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine (CID 61205255) is N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine is CNCC1CCCN(C(C)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine?
The InChIKey is HNKUTXSRLGGPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(14-5-7-15(8-6-14)18(19)20)17-9-3-4-13(11-17)10-16-2/h5-8,12-13,16H,3-4,9-11H2,1-2H3.
What are the key properties of N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine?
N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine has a molecular weight of 277.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine is sourced from PubChem (CID 61205255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).