(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine

C15H21ClN2O2 — CID 100804852

IUPAC(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine
SMILESCCc1cc([N+](=O)[O-])cc(Cl)c1N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C15H21ClN2O2/c1-4-12-6-13(18(19)20)7-14(16)15(12)17-8-10(2)5-11(3)9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/t10-,11+
InChIKeyJTYIWCRRRNIBEA-PHIMTYICSA-N
MW296.80 g/mol
LogP4.29
Rot. Bonds3

About (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine

(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine (PubChem CID 100804852) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine
PubChem CID100804852
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine
SMILESCCc1cc([N+](=O)[O-])cc(Cl)c1N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C15H21ClN2O2/c1-4-12-6-13(18(19)20)7-14(16)15(12)17-8-10(2)5-11(3)9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/t10-,11+
InChIKeyJTYIWCRRRNIBEA-PHIMTYICSA-N
XLogP4.29
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.29
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-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

(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
CID 124560155
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 106891894
N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine
CID 133484696
methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807821
2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681162
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121261
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 132593782

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine?
The IUPAC name of (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine (CID 100804852) is (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine.
What is the SMILES notation for (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine?
The canonical SMILES for (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine is CCc1cc([N+](=O)[O-])cc(Cl)c1N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine?
The InChIKey is JTYIWCRRRNIBEA-PHIMTYICSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-4-12-6-13(18(19)20)7-14(16)15(12)17-8-10(2)5-11(3)9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/t10-,11+.
What are the key properties of (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine?
(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine has a molecular weight of 296.80 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine is sourced from PubChem (CID 100804852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).