1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine

C15H21ClN2O2 — CID 63480223

IUPAC1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine
SMILESCCC1(C)CCN(Cc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21ClN2O2/c1-3-15(2)6-8-17(9-7-15)11-12-4-5-13(16)14(10-12)18(19)20/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyFOBNUBMBILDWBK-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.26
Rot. Bonds4

About 1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine

1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine (PubChem CID 63480223) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine
PubChem CID63480223
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine
SMILESCCC1(C)CCN(Cc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21ClN2O2/c1-3-15(2)6-8-17(9-7-15)11-12-4-5-13(16)14(10-12)18(19)20/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyFOBNUBMBILDWBK-UHFFFAOYSA-N
XLogP4.26
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873581
2-chloro-4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenol
CID 82980138
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358
1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 64569921
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
[2-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107353045

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine (CID 63480223) is 1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine is CCC1(C)CCN(Cc2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine?
The InChIKey is FOBNUBMBILDWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-3-15(2)6-8-17(9-7-15)11-12-4-5-13(16)14(10-12)18(19)20/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine?
1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine has a molecular weight of 296.80 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine is sourced from PubChem (CID 63480223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).