(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine

C13H18ClN — CID 97176910

IUPAC(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
SMILESC[C@H]1CN(Cc2ccccc2)CC[C@@H]1Cl
InChIInChI=1S/C13H18ClN/c1-11-9-15(8-7-13(11)14)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t11-,13-/m0/s1
InChIKeySRIBOHYZIYBLBL-AAEUAGOBSA-N
MW223.75 g/mol
LogP3.14
Rot. Bonds2

About (3S,4S)-1-benzyl-4-chloro-3-methylpiperidine

(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine (PubChem CID 97176910) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-chloro-3-methylpiperidine.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
PubChem CID97176910
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
SMILESC[C@H]1CN(Cc2ccccc2)CC[C@@H]1Cl
InChIInChI=1S/C13H18ClN/c1-11-9-15(8-7-13(11)14)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t11-,13-/m0/s1
InChIKeySRIBOHYZIYBLBL-AAEUAGOBSA-N
XLogP3.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.14
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

(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
(1-benzyl-3-methylpiperidin-4-yl)-phenylmethanamine
CID 3064195
6-[(4-chloro-3-methylpiperidin-1-yl)methyl]quinoline
CID 114682261
1-(1-benzylpyrrolidin-3-yl)-4-methylpyrrolidin-3-amine
CID 103575535
1-benzyl-3-methylpiperidine
CID 2794856
1-benzyl-3-ethylpyrrolidine
CID 12648208

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-chloro-3-methylpiperidine?
The IUPAC name of (3S,4S)-1-benzyl-4-chloro-3-methylpiperidine (CID 97176910) is (3S,4S)-1-benzyl-4-chloro-3-methylpiperidine.
What is the SMILES notation for (3S,4S)-1-benzyl-4-chloro-3-methylpiperidine?
The canonical SMILES for (3S,4S)-1-benzyl-4-chloro-3-methylpiperidine is C[C@H]1CN(Cc2ccccc2)CC[C@@H]1Cl.
What is the InChIKey of (3S,4S)-1-benzyl-4-chloro-3-methylpiperidine?
The InChIKey is SRIBOHYZIYBLBL-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H18ClN/c1-11-9-15(8-7-13(11)14)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t11-,13-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-4-chloro-3-methylpiperidine?
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine has a molecular weight of 223.75 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-chloro-3-methylpiperidine is sourced from PubChem (CID 97176910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).