1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine

C14H19ClN2O2 — CID 62329826

IUPAC1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
SMILESCC1CCN(c2ccc(CCl)cc2[N+](=O)[O-])C(C)C1
InChIInChI=1S/C14H19ClN2O2/c1-10-5-6-16(11(2)7-10)13-4-3-12(9-15)8-14(13)17(18)19/h3-4,8,10-11H,5-7,9H2,1-2H3
InChIKeyNXCOBYDMXWGUIK-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.96
Rot. Bonds3

About 1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine

1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine (PubChem CID 62329826) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
PubChem CID62329826
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
SMILESCC1CCN(c2ccc(CCl)cc2[N+](=O)[O-])C(C)C1
InChIInChI=1S/C14H19ClN2O2/c1-10-5-6-16(11(2)7-10)13-4-3-12(9-15)8-14(13)17(18)19/h3-4,8,10-11H,5-7,9H2,1-2H3
InChIKeyNXCOBYDMXWGUIK-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine
CID 54885733
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081
1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 102965842
1-[4-(chloromethyl)-2-nitrophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475264
[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol
CID 102884547
4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine
CID 107080268
1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine
CID 62775688
1-[4-(bromomethyl)-2-methylphenyl]-2,4-dimethylpiperidine
CID 107082784

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine?
The IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine (CID 62329826) is 1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine is CC1CCN(c2ccc(CCl)cc2[N+](=O)[O-])C(C)C1.
What is the InChIKey of 1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine?
The InChIKey is NXCOBYDMXWGUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10-5-6-16(11(2)7-10)13-4-3-12(9-15)8-14(13)17(18)19/h3-4,8,10-11H,5-7,9H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine?
1-[4-(chloromethyl)-2-nitrophenyl]-2,4-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-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine is sourced from PubChem (CID 62329826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).