N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine

C13H26N2O — CID 115742237

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCC1=CCCOC1
InChIInChI=1S/C13H26N2O/c1-3-8-15(4-2)9-7-14-11-13-6-5-10-16-12-13/h6,14H,3-5,7-12H2,1-2H3
InChIKeyWCAHJMPMJRDMDT-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.65
Rot. Bonds8

About N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine (PubChem CID 115742237) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
PubChem CID115742237
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCC1=CCCOC1
InChIInChI=1S/C13H26N2O/c1-3-8-15(4-2)9-7-14-11-13-6-5-10-16-12-13/h6,14H,3-5,7-12H2,1-2H3
InChIKeyWCAHJMPMJRDMDT-UHFFFAOYSA-N
XLogP1.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-fluoropropan-1-amine
CID 115742343
methoxy-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanamine
CID 153439808
ethane;4-methyl-3,6-dihydro-2H-pyran;1-methylpiperazine
CID 165409660
[(5,6-dihydro-2H-pyran-3-yl)methyl](methyl)amine
CID 53399302
5-ethoxy-4-methyl-N-propylpent-3-en-1-amine
CID 79597967
4-methyl-5-propoxy-N-propylpent-3-en-1-amine
CID 79598097
5-ethoxy-N-ethyl-4-methylpent-3-en-1-amine
CID 79598595
N-ethyl-4-methyl-5-propoxypent-3-en-1-amine
CID 79598725
5-(Methoxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716074
5-(Ethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716252
5-(Propan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716601
(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylpiperazine
CID 103885727

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine (CID 115742237) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine is CCCN(CC)CCNCC1=CCCOC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine?
The InChIKey is WCAHJMPMJRDMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-3-8-15(4-2)9-7-14-11-13-6-5-10-16-12-13/h6,14H,3-5,7-12H2,1-2H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine has a molecular weight of 226.36 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 115742237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).