N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine

C15H23N3O2 — CID 63061772

IUPACN-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine
SMILESCN1CCCCC1CNCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-17-11-5-4-7-14(17)12-16-10-9-13-6-2-3-8-15(13)18(19)20/h2-3,6,8,14,16H,4-5,7,9-12H2,1H3
InChIKeyMCBJJZZGWOIHAO-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.21
Rot. Bonds6

About N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine

N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine (PubChem CID 63061772) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine
PubChem CID63061772
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine
SMILESCN1CCCCC1CNCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-17-11-5-4-7-14(17)12-16-10-9-13-6-2-3-8-15(13)18(19)20/h2-3,6,8,14,16H,4-5,7,9-12H2,1H3
InChIKeyMCBJJZZGWOIHAO-UHFFFAOYSA-N
XLogP2.21
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025353
2-(2-nitrophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 63063657
2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 63063831
N-[2-(2-nitrophenyl)ethyl]cyclooctanamine
CID 63063998
1-methyl-3-[2-(2-nitrophenyl)ethylamino]pyrrolidin-2-one
CID 103711175
2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103800126
N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 63847296
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
N-[(1-methylpiperidin-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103001171
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
2-[2-(2-nitrophenyl)ethylamino]-N-propan-2-ylacetamide
CID 63062439
N-[(1-methylcyclopentyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63821333

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine?
The IUPAC name of N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine (CID 63061772) is N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine?
The canonical SMILES for N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine is CN1CCCCC1CNCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine?
The InChIKey is MCBJJZZGWOIHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-11-5-4-7-14(17)12-16-10-9-13-6-2-3-8-15(13)18(19)20/h2-3,6,8,14,16H,4-5,7,9-12H2,1H3.
What are the key properties of N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine?
N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine has a molecular weight of 277.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine is sourced from PubChem (CID 63061772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).