(4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane

C13H19ClN2 — CID 95804791

IUPAC(4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane
SMILESCN1CCC[C@@H](Cc2ccnc(Cl)c2)CC1
InChIInChI=1S/C13H19ClN2/c1-16-7-2-3-11(5-8-16)9-12-4-6-15-13(14)10-12/h4,6,10-11H,2-3,5,7-9H2,1H3/t11-/m1/s1
InChIKeyRJCUSLGPILMSIB-LLVKDONJSA-N
MW238.76 g/mol
LogP3.01
Rot. Bonds2

About (4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane

(4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane (PubChem CID 95804791) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is (4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane.

Molecular Properties

Compound Name(4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane
PubChem CID95804791
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name(4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane
SMILESCN1CCC[C@@H](Cc2ccnc(Cl)c2)CC1
InChIInChI=1S/C13H19ClN2/c1-16-7-2-3-11(5-8-16)9-12-4-6-15-13(14)10-12/h4,6,10-11H,2-3,5,7-9H2,1H3/t11-/m1/s1
InChIKeyRJCUSLGPILMSIB-LLVKDONJSA-N
XLogP3.01
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(1-methylazepan-4-yl)methyl]-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 110257678
4-benzyl-1-methylazepane
CID 123177845
N-[(2-chloro-4-pyridinyl)methyl]-1-cyclohexyl-N-methylmethanamine
CID 62045515
2-chloro-4-[(3-ethylpiperidin-1-yl)methyl]pyridine
CID 62305973
2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]pyridine
CID 62471451
4-(4-benzylpiperidin-1-yl)-2-chloropyridine
CID 102824003
2-chloro-4-[(4-propylpiperidin-1-yl)methyl]pyridine
CID 55075690
2-chloro-4-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]pyridine
CID 95804418
2-chloro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 64569738
1-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 81490906
2-(2-methylpyrazol-3-yl)-4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyridine
CID 124992304
4-benzyl-1-methylpiperidine;ethane
CID 142009767

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane?
The IUPAC name of (4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane (CID 95804791) is (4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane.
What is the SMILES notation for (4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane?
The canonical SMILES for (4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane is CN1CCC[C@@H](Cc2ccnc(Cl)c2)CC1.
What is the InChIKey of (4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane?
The InChIKey is RJCUSLGPILMSIB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-16-7-2-3-11(5-8-16)9-12-4-6-15-13(14)10-12/h4,6,10-11H,2-3,5,7-9H2,1H3/t11-/m1/s1.
What are the key properties of (4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane?
(4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane has a molecular weight of 238.76 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane is sourced from PubChem (CID 95804791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).