3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine

C14H28N2O — CID 114413391

IUPAC3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine
SMILESCOCC1=CCN(C(C)CCNC(C)C)CC1
InChIInChI=1S/C14H28N2O/c1-12(2)15-8-5-13(3)16-9-6-14(7-10-16)11-17-4/h6,12-13,15H,5,7-11H2,1-4H3
InChIKeyXKBMIIJJEIWSAI-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.04
Rot. Bonds7

About 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine

3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine (PubChem CID 114413391) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine
PubChem CID114413391
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine
SMILESCOCC1=CCN(C(C)CCNC(C)C)CC1
InChIInChI=1S/C14H28N2O/c1-12(2)15-8-5-13(3)16-9-6-14(7-10-16)11-17-4/h6,12-13,15H,5,7-11H2,1-4H3
InChIKeyXKBMIIJJEIWSAI-UHFFFAOYSA-N
XLogP2.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine hydrochloride
CID 75481406
4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine
CID 14442217
(6-Methyl-1,2,3,6-tetrahydropyridin-5-yl)methoxymethanimidoyl fluoride
CID 54084079
2,2,2-trifluoro-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]ethanamine
CID 114411090
(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methoxymethanamine
CID 20756947
(6-Methyl-1,2,3,6-tetrahydropyridin-5-yl)methoxymethanimidoyl chloride
CID 54523476
(2Z)-2-ethylidene-3-methoxy-3-N-propan-2-ylbutane-1,3-diamine
CID 146223301
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
Methoxy(1,2,3,6-tetrahydropyridin-4-yl)methanamine
CID 163951235
5-methoxy-4-methyl-N-propan-2-ylpent-3-en-1-amine
CID 79599126
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716253
4-(Propan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716602

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine (CID 114413391) is 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine is COCC1=CCN(C(C)CCNC(C)C)CC1.
What is the InChIKey of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine?
The InChIKey is XKBMIIJJEIWSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-12(2)15-8-5-13(3)16-9-6-14(7-10-16)11-17-4/h6,12-13,15H,5,7-11H2,1-4H3.
What are the key properties of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine?
3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine has a molecular weight of 240.39 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 114413391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).