N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine

C14H20ClN3O2 — CID 79579986

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
SMILESCCN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CCNCC1
InChIInChI=1S/C14H20ClN3O2/c1-2-17(13-5-7-16-8-6-13)10-11-9-12(15)3-4-14(11)18(19)20/h3-4,9,13,16H,2,5-8,10H2,1H3
InChIKeyISMBIAVDVPUMGI-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.82
Rot. Bonds5

About N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine

N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine (PubChem CID 79579986) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
PubChem CID79579986
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
SMILESCCN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CCNCC1
InChIInChI=1S/C14H20ClN3O2/c1-2-17(13-5-7-16-8-6-13)10-11-9-12(15)3-4-14(11)18(19)20/h3-4,9,13,16H,2,5-8,10H2,1H3
InChIKeyISMBIAVDVPUMGI-UHFFFAOYSA-N
XLogP2.82
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.82
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-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
CID 79580147
N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 79579736
N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844783
2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074
3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 79580758
N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 120835447
5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
5-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide
CID 43602217
N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
CID 120835248
N-ethyl-N-[(2-nitrophenyl)methyl]piperidin-3-amine
CID 55247967
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101
4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965865

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine (CID 79579986) is N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine is CCN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CCNCC1.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine?
The InChIKey is ISMBIAVDVPUMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-2-17(13-5-7-16-8-6-13)10-11-9-12(15)3-4-14(11)18(19)20/h3-4,9,13,16H,2,5-8,10H2,1H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine has a molecular weight of 297.79 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine is sourced from PubChem (CID 79579986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).