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

C14H22ClN3O2 — CID 119920498

IUPAC1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-11(15)13-5-7-16(8-6-13)10-12-3-2-4-14(9-12)17(18)19;/h2-4,9,11,13H,5-8,10,15H2,1H3;1H
InChIKeyJYHZCAFJZBCZGB-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.58
Rot. Bonds4

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

1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride (PubChem CID 119920498) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
PubChem CID119920498
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-11(15)13-5-7-16(8-6-13)10-12-3-2-4-14(9-12)17(18)19;/h2-4,9,11,13H,5-8,10,15H2,1H3;1H
InChIKeyJYHZCAFJZBCZGB-UHFFFAOYSA-N
XLogP2.58
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.58
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

1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838115
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride (CID 119920498) is 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride is CC(N)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride?
The InChIKey is JYHZCAFJZBCZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.ClH/c1-11(15)13-5-7-16(8-6-13)10-12-3-2-4-14(9-12)17(18)19;/h2-4,9,11,13H,5-8,10,15H2,1H3;1H.
What are the key properties of 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride?
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119920498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).