N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane

C13H31NO2 — CID 170618849

IUPACN-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane
SMILESC.CC.CCCNCC1COC(C)(C)OC1
InChIInChI=1S/C10H21NO2.C2H6.CH4/c1-4-5-11-6-9-7-12-10(2,3)13-8-9;1-2;/h9,11H,4-8H2,1-3H3;1-2H3;1H4
InChIKeyHLOZAJRQVDPQRL-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.05
Rot. Bonds4

About N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane

N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane (PubChem CID 170618849) has the molecular formula C13H31NO2 and a molecular weight of 233.40 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane
PubChem CID170618849
Molecular FormulaC13H31NO2
Molecular Weight233.40 g/mol
Exact Mass233.24
IUPAC NameN-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane
SMILESC.CC.CCCNCC1COC(C)(C)OC1
InChIInChI=1S/C10H21NO2.C2H6.CH4/c1-4-5-11-6-9-7-12-10(2,3)13-8-9;1-2;/h9,11H,4-8H2,1-3H3;1-2H3;1H4
InChIKeyHLOZAJRQVDPQRL-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane (CID 170618849) is N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane is C.CC.CCCNCC1COC(C)(C)OC1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane?
The InChIKey is HLOZAJRQVDPQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.C2H6.CH4/c1-4-5-11-6-9-7-12-10(2,3)13-8-9;1-2;/h9,11H,4-8H2,1-3H3;1-2H3;1H4.
What are the key properties of N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane?
N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane has a molecular weight of 233.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]propan-1-amine;ethane;methane is sourced from PubChem (CID 170618849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).