(2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C10H18ClN — CID 171716150

IUPAC(2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESC[C@H]1C[C@H](Cl)C2CCCCC2N1
InChIInChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3/t7-,8?,9-,10?/m0/s1
InChIKeyGYAWFFSOJQGJHU-FMLYDFSMSA-N
MW187.71 g/mol
LogP2.53
Rot. Bonds

About (2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

(2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 171716150) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is (2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name(2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID171716150
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC Name(2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESC[C@H]1C[C@H](Cl)C2CCCCC2N1
InChIInChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3/t7-,8?,9-,10?/m0/s1
InChIKeyGYAWFFSOJQGJHU-FMLYDFSMSA-N
XLogP2.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of (2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 171716150) is (2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for (2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for (2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is C[C@H]1C[C@H](Cl)C2CCCCC2N1.
What is the InChIKey of (2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is GYAWFFSOJQGJHU-FMLYDFSMSA-N. The full InChI is InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3/t7-,8?,9-,10?/m0/s1.
What are the key properties of (2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
(2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 187.71 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-chloro-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 171716150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).