(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine

C14H20ClN — CID 97176894

IUPAC(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
SMILESC[C@H]1CN(Cc2ccccc2)C[C@H](C)C1Cl
InChIInChI=1S/C14H20ClN/c1-11-8-16(9-12(2)14(11)15)10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyLWVSHNGSJRTVAM-RYUDHWBXSA-N
MW237.77 g/mol
LogP3.38
Rot. Bonds2

About (3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine

(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine (PubChem CID 97176894) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is (3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
PubChem CID97176894
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
SMILESC[C@H]1CN(Cc2ccccc2)C[C@H](C)C1Cl
InChIInChI=1S/C14H20ClN/c1-11-8-16(9-12(2)14(11)15)10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyLWVSHNGSJRTVAM-RYUDHWBXSA-N
XLogP3.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-1-benzyl-4-bromo-3,5-dimethylpiperidine
CID 97176892
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
1-benzyl-3,5-dimethyl-4-phenylpiperidine
CID 141122584
1-benzyl-3-bromo-4-methylpyrrolidine
CID 127008953
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345
(3R,4R)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977426
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552
(3S,4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-amine
CID 99723964
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine?
The IUPAC name of (3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine (CID 97176894) is (3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine.
What is the SMILES notation for (3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine?
The canonical SMILES for (3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine is C[C@H]1CN(Cc2ccccc2)C[C@H](C)C1Cl.
What is the InChIKey of (3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine?
The InChIKey is LWVSHNGSJRTVAM-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20ClN/c1-11-8-16(9-12(2)14(11)15)10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine?
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine has a molecular weight of 237.77 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine is sourced from PubChem (CID 97176894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).