(6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine

C13H26ClN — CID 11042602

IUPAC(6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine
SMILESCC/C(=N\C(C)C)C(C)(Cl)C[C@@H](C)CC
InChIInChI=1S/C13H26ClN/c1-7-11(5)9-13(6,14)12(8-2)15-10(3)4/h10-11H,7-9H2,1-6H3/b15-12+/t11-,13?/m0/s1
InChIKeyGXLCURMNUMZARW-OPNIQGFTSA-N
MW231.81 g/mol
LogP4.68
Rot. Bonds6

About (6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine

(6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine (PubChem CID 11042602) has the molecular formula C13H26ClN and a molecular weight of 231.81 g/mol. Its IUPAC name is (6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine.

Molecular Properties

Compound Name(6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine
PubChem CID11042602
Molecular FormulaC13H26ClN
Molecular Weight231.81 g/mol
Exact Mass231.18
IUPAC Name(6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine
SMILESCC/C(=N\C(C)C)C(C)(Cl)C[C@@H](C)CC
InChIInChI=1S/C13H26ClN/c1-7-11(5)9-13(6,14)12(8-2)15-10(3)4/h10-11H,7-9H2,1-6H3/b15-12+/t11-,13?/m0/s1
InChIKeyGXLCURMNUMZARW-OPNIQGFTSA-N
XLogP4.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.81
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine?
The IUPAC name of (6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine (CID 11042602) is (6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine.
What is the SMILES notation for (6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine?
The canonical SMILES for (6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine is CC/C(=N\C(C)C)C(C)(Cl)C[C@@H](C)CC.
What is the InChIKey of (6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine?
The InChIKey is GXLCURMNUMZARW-OPNIQGFTSA-N. The full InChI is InChI=1S/C13H26ClN/c1-7-11(5)9-13(6,14)12(8-2)15-10(3)4/h10-11H,7-9H2,1-6H3/b15-12+/t11-,13?/m0/s1.
What are the key properties of (6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine?
(6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine has a molecular weight of 231.81 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-chloro-4,6-dimethyl-N-propan-2-yloctan-3-imine is sourced from PubChem (CID 11042602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).