4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine

C17H33NO — CID 144988971

IUPAC4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine
SMILESC[C@@H](CCC1=CCNCC1)COC(C)(C)C(C)(C)C
InChIInChI=1S/C17H33NO/c1-14(7-8-15-9-11-18-12-10-15)13-19-17(5,6)16(2,3)4/h9,14,18H,7-8,10-13H2,1-6H3/t14-/m0/s1
InChIKeyLLUQGSJMTYMCQO-AWEZNQCLSA-N
MW267.46 g/mol
LogP4.16
Rot. Bonds6

About 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine

4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine (PubChem CID 144988971) has the molecular formula C17H33NO and a molecular weight of 267.46 g/mol. Its IUPAC name is 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine
PubChem CID144988971
Molecular FormulaC17H33NO
Molecular Weight267.46 g/mol
Exact Mass267.26
IUPAC Name4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine
SMILESC[C@@H](CCC1=CCNCC1)COC(C)(C)C(C)(C)C
InChIInChI=1S/C17H33NO/c1-14(7-8-15-9-11-18-12-10-15)13-19-17(5,6)16(2,3)4/h9,14,18H,7-8,10-13H2,1-6H3/t14-/m0/s1
InChIKeyLLUQGSJMTYMCQO-AWEZNQCLSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine with MolForge

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Related Compounds

3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine
CID 71182686
N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine
CID 91494092
3-[(E)-3,3,5,5,6,6-hexamethylnon-7-enoxy]-N,3-dimethylbutan-1-amine
CID 130316412
(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine
CID 146248083
(2E)-N-[2-[(4R)-2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyloxan-4-yl]ethyl]-2-ethylidene-4-methylpent-3-en-1-amine
CID 146248084
(2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine
CID 146248100
(Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine
CID 163970162
(2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine
CID 166686017
N-(7-methoxy-3,7-dimethyloct-2-enyl)cyclohexanamine
CID 173413041
1-(3,4-dihydro-2H-pyran-6-yl)-3,5,5-trimethyl-N-propylhexan-1-amine
CID 102649358
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2-diethyloxan-4-amine
CID 103277017
1-(cyclohexen-1-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine
CID 106654526

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine (CID 144988971) is 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine is C[C@@H](CCC1=CCNCC1)COC(C)(C)C(C)(C)C.
What is the InChIKey of 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is LLUQGSJMTYMCQO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H33NO/c1-14(7-8-15-9-11-18-12-10-15)13-19-17(5,6)16(2,3)4/h9,14,18H,7-8,10-13H2,1-6H3/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine?
4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 267.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 144988971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).