N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine

C15H23N3O3 — CID 80743776

IUPACN-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2cc(OC)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H23N3O3/c1-3-16-11-12-4-6-17(7-5-12)13-8-14(18(19)20)10-15(9-13)21-2/h8-10,12,16H,3-7,11H2,1-2H3
InChIKeyQUSGETCCSOQXPD-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.43
Rot. Bonds6

About N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine

N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine (PubChem CID 80743776) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
PubChem CID80743776
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2cc(OC)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H23N3O3/c1-3-16-11-12-4-6-17(7-5-12)13-8-14(18(19)20)10-15(9-13)21-2/h8-10,12,16H,3-7,11H2,1-2H3
InChIKeyQUSGETCCSOQXPD-UHFFFAOYSA-N
XLogP2.43
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627930
3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol
CID 80743111
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356
N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
CID 63249523
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
1-[3-(ethylamino)-5-nitrophenyl]piperidin-4-ol
CID 80763699
(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 80744254
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387902
N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 80550986
(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
CID 104892885
1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
CID 115966599

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine (CID 80743776) is N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(c2cc(OC)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine?
The InChIKey is QUSGETCCSOQXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-16-11-12-4-6-17(7-5-12)13-8-14(18(19)20)10-15(9-13)21-2/h8-10,12,16H,3-7,11H2,1-2H3.
What are the key properties of N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine?
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine has a molecular weight of 293.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 80743776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).