1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine

C13H19N3O2 — CID 55215914

IUPAC1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H19N3O2/c1-10(14)11-5-7-15(8-6-11)12-3-2-4-13(9-12)16(17)18/h2-4,9-11H,5-8,14H2,1H3
InChIKeyWJCVNMIQAVRYOS-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.16
Rot. Bonds3

About 1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine

1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine (PubChem CID 55215914) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
PubChem CID55215914
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H19N3O2/c1-10(14)11-5-7-15(8-6-11)12-3-2-4-13(9-12)16(17)18/h2-4,9-11H,5-8,14H2,1H3
InChIKeyWJCVNMIQAVRYOS-UHFFFAOYSA-N
XLogP2.16
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.16
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,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
1-[1-(4-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 113360794
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
CID 63249523
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
4-methyl-1-(3-nitrophenyl)piperidin-3-ol
CID 113347866
3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine
CID 159730458

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine (CID 55215914) is 1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine is CC(N)C1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine?
The InChIKey is WJCVNMIQAVRYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10(14)11-5-7-15(8-6-11)12-3-2-4-13(9-12)16(17)18/h2-4,9-11H,5-8,14H2,1H3.
What are the key properties of 1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine?
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine has a molecular weight of 249.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 55215914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).