1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine

C14H19ClN2O3 — CID 102965842

IUPAC1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
SMILESCOC1CN(c2ccc(CCl)cc2[N+](=O)[O-])CCC1C
InChIInChI=1S/C14H19ClN2O3/c1-10-5-6-16(9-14(10)20-2)12-4-3-11(8-15)7-13(12)17(18)19/h3-4,7,10,14H,5-6,8-9H2,1-2H3
InChIKeyJATWNABFOMGKMV-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.19
Rot. Bonds4

About 1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine

1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine (PubChem CID 102965842) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
PubChem CID102965842
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
SMILESCOC1CN(c2ccc(CCl)cc2[N+](=O)[O-])CCC1C
InChIInChI=1S/C14H19ClN2O3/c1-10-5-6-16(9-14(10)20-2)12-4-3-11(8-15)7-13(12)17(18)19/h3-4,7,10,14H,5-6,8-9H2,1-2H3
InChIKeyJATWNABFOMGKMV-UHFFFAOYSA-N
XLogP3.19
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-[4-(bromomethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 107085461
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
(1R)-1-[4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 102959901
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081
3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline
CID 122159827
1-[4-(chloromethyl)-2-nitrophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475264
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
4-(chloromethyl)-2-(3-methoxy-4-methylpiperidin-1-yl)pyridine
CID 102965947
6-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)-3-nitropyridine
CID 102963203

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine?
The IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine (CID 102965842) is 1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine is COC1CN(c2ccc(CCl)cc2[N+](=O)[O-])CCC1C.
What is the InChIKey of 1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine?
The InChIKey is JATWNABFOMGKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10-5-6-16(9-14(10)20-2)12-4-3-11(8-15)7-13(12)17(18)19/h3-4,7,10,14H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine?
1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine has a molecular weight of 298.77 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine is sourced from PubChem (CID 102965842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).