N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine

C13H25NO2 — CID 62065111

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCC1CCC=CO1
InChIInChI=1S/C13H25NO2/c1-12(2)6-9-15-10-7-14-11-13-5-3-4-8-16-13/h4,8,12-14H,3,5-7,9-11H2,1-2H3
InChIKeyMQZXIIRZSCNEJV-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.33
Rot. Bonds8

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine (PubChem CID 62065111) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine
PubChem CID62065111
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCC1CCC=CO1
InChIInChI=1S/C13H25NO2/c1-12(2)6-9-15-10-7-14-11-13-5-3-4-8-16-13/h4,8,12-14H,3,5-7,9-11H2,1-2H3
InChIKeyMQZXIIRZSCNEJV-UHFFFAOYSA-N
XLogP2.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 60136051
CID 60136051
CID 63828549
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CID 107095580
CID 107095580
CID 55299898
CID 55299898
CID 62065418
CID 62065418
CID 66612517
CID 66612517
CID 68589735
CID 68589735
CID 90981708
CID 90981708
CID 123353953
CID 123353953
CID 143819446
CID 143819446
CID 157977968
CID 157977968
CID 55030404
CID 55030404

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine (CID 62065111) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine is CC(C)CCOCCNCC1CCC=CO1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine?
The InChIKey is MQZXIIRZSCNEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2)6-9-15-10-7-14-11-13-5-3-4-8-16-13/h4,8,12-14H,3,5-7,9-11H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine has a molecular weight of 227.35 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 62065111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).