N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride

C14H22ClN3O2 — CID 119923683

IUPACN-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
SMILESCNC1CCN(C(C)c2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-11(16-8-6-13(15-2)7-9-16)12-4-3-5-14(10-12)17(18)19;/h3-5,10-11,13,15H,6-9H2,1-2H3;1H
InChIKeyNJXYLLUSQRTTDB-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.76
Rot. Bonds4

About N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride

N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride (PubChem CID 119923683) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
PubChem CID119923683
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC NameN-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
SMILESCNC1CCN(C(C)c2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-11(16-8-6-13(15-2)7-9-16)12-4-3-5-14(10-12)17(18)19;/h3-5,10-11,13,15H,6-9H2,1-2H3;1H
InChIKeyNJXYLLUSQRTTDB-UHFFFAOYSA-N
XLogP2.76
TPSA58.41 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 ≤ 52.76
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-nitrophenyl)ethyl]azocane
CID 55409923
1-[1-(3-chlorophenyl)ethyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923709
1-[1-(3-chlorophenyl)ethyl]-N-methylpiperidin-4-amine
CID 54965150
3-ethyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 81456943
1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
CID 79117559
N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine
CID 97238331
N-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-amine
CID 62535959
1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728507
N-methyl-1-[1-(3-methylphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905925
1-[(1R)-1-(3-nitrophenyl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 8754233
N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide
CID 86923612

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride?
The IUPAC name of N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride (CID 119923683) is N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride is CNC1CCN(C(C)c2cccc([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride?
The InChIKey is NJXYLLUSQRTTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.ClH/c1-11(16-8-6-13(15-2)7-9-16)12-4-3-5-14(10-12)17(18)19;/h3-5,10-11,13,15H,6-9H2,1-2H3;1H.
What are the key properties of N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride?
N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 119923683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).