1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine

C14H19ClN2O2 — CID 114057879

IUPAC1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(c2ccc([N+](=O)[O-])c(CCl)c2)C1
InChIInChI=1S/C14H19ClN2O2/c1-14(2)6-3-7-16(10-14)12-4-5-13(17(18)19)11(8-12)9-15/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyCUFZRDYKKRRBDB-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.96
Rot. Bonds3

About 1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine

1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine (PubChem CID 114057879) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
PubChem CID114057879
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(c2ccc([N+](=O)[O-])c(CCl)c2)C1
InChIInChI=1S/C14H19ClN2O2/c1-14(2)6-3-7-16(10-14)12-4-5-13(17(18)19)11(8-12)9-15/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyCUFZRDYKKRRBDB-UHFFFAOYSA-N
XLogP3.96
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane
CID 114057867
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
CID 63135576
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396
1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 107393045
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 107083888
6-(3,3-dimethylpiperidin-1-yl)-N-ethyl-5-nitropyridin-2-amine
CID 80835304
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine
CID 133339436

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine?
The IUPAC name of 1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine (CID 114057879) is 1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine.
What is the SMILES notation for 1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine?
The canonical SMILES for 1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine is CC1(C)CCCN(c2ccc([N+](=O)[O-])c(CCl)c2)C1.
What is the InChIKey of 1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine?
The InChIKey is CUFZRDYKKRRBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2)6-3-7-16(10-14)12-4-5-13(17(18)19)11(8-12)9-15/h4-5,8H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine?
1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine has a molecular weight of 282.77 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine is sourced from PubChem (CID 114057879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).