4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine

C13H23NO — CID 176924891

IUPAC4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine
SMILESCC/C=C(/OC(C)C)C1=C(C)CCNC1
InChIInChI=1S/C13H23NO/c1-5-6-13(15-10(2)3)12-9-14-8-7-11(12)4/h6,10,14H,5,7-9H2,1-4H3/b13-6+
InChIKeyNVLQJUVLAUUJEJ-AWNIVKPZSA-N
MW209.33 g/mol
LogP3.02
Rot. Bonds4

About 4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine

4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine (PubChem CID 176924891) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine
PubChem CID176924891
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine
SMILESCC/C=C(/OC(C)C)C1=C(C)CCNC1
InChIInChI=1S/C13H23NO/c1-5-6-13(15-10(2)3)12-9-14-8-7-11(12)4/h6,10,14H,5,7-9H2,1-4H3/b13-6+
InChIKeyNVLQJUVLAUUJEJ-AWNIVKPZSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypentan-1-amine
CID 134242988
(3Z,5Z)-N,3-dimethyl-2-methylidene-4-propan-2-yloxyhepta-3,5-dien-1-amine
CID 138727843
N-ethyl-2-(2H-pyran-6-yl)ethanamine
CID 139471600
2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine
CID 142206565
N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane
CID 142878219
4-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]oxypiperidine
CID 142944388
3-[(3E)-3-methoxy-5-methylhexa-1,3,5-trien-2-yl]oxy-N-methylpropan-1-amine
CID 144227628
(2Z)-N-ethyl-2-(1-methoxyethenyl)-4-methylpenta-2,4-dien-1-amine
CID 144608616
ethene;(2Z)-N-ethyl-2-(1-methoxyethenyl)-4-methylpenta-2,4-dien-1-amine
CID 144830556
(3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine
CID 145264159
4-[1-[(Z)-but-2-en-2-yl]oxyethenyl]-1,2,3,6-tetrahydropyridine
CID 145588931
5,6,7,8-tetrahydro-1H-pyrano[3,4-c]pyridine
CID 153854941

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine (CID 176924891) is 4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine is CC/C=C(/OC(C)C)C1=C(C)CCNC1.
What is the InChIKey of 4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is NVLQJUVLAUUJEJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-6-13(15-10(2)3)12-9-14-8-7-11(12)4/h6,10,14H,5,7-9H2,1-4H3/b13-6+.
What are the key properties of 4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine?
4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 209.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(E)-1-propan-2-yloxybut-1-enyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 176924891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).