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

C13H26N2O — CID 115742055

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

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

N'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine (PubChem CID 115742055) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is N'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine
PubChem CID115742055
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC NameN'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine
SMILESCCCCN(C)CCNCC1=CCCOC1
InChIInChI=1S/C13H26N2O/c1-3-4-8-15(2)9-7-14-11-13-6-5-10-16-12-13/h6,14H,3-5,7-12H2,1-2H3
InChIKeyRSQFQGLTCPUAOI-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

2,2,2-trifluoro-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]ethanamine
CID 114411090
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-fluoropropan-1-amine
CID 115742343
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
1,3-dimethyl-2,5-dihydropyrrole;1-ethyl-4-methyl-3,6-dihydro-2H-pyridine;4-methyl-3,6-dihydro-2H-pyran;3-methyl-2,5-dihydro-1H-pyrrole
CID 164996552
ethane;4-methyl-3,6-dihydro-2H-pyran;1-methylpiperazine
CID 165409660
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
(3R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylpiperazine
CID 103885948
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propan-2-yloxybutan-1-amine
CID 104159004
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile
CID 104587084
2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propylpentan-1-amine
CID 113582030

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine (CID 115742055) is N'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine is CCCCN(C)CCNCC1=CCCOC1.
What is the InChIKey of N'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine?
The InChIKey is RSQFQGLTCPUAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-3-4-8-15(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'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine?
N'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-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'-butyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 115742055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).