N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine

C9H19NO3 — CID 61023699

IUPACN-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine
SMILESCOCCCNCC1COCCO1
InChIInChI=1S/C9H19NO3/c1-11-4-2-3-10-7-9-8-12-5-6-13-9/h9-10H,2-8H2,1H3
InChIKeyCOEWOQAJBXWVEZ-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.03
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine

N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine (PubChem CID 61023699) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine
PubChem CID61023699
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine
SMILESCOCCCNCC1COCCO1
InChIInChI=1S/C9H19NO3/c1-11-4-2-3-10-7-9-8-12-5-6-13-9/h9-10H,2-8H2,1H3
InChIKeyCOEWOQAJBXWVEZ-UHFFFAOYSA-N
XLogP0.03
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine (CID 61023699) is N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine is COCCCNCC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine?
The InChIKey is COEWOQAJBXWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-11-4-2-3-10-7-9-8-12-5-6-13-9/h9-10H,2-8H2,1H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine?
N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine has a molecular weight of 189.25 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-methoxypropan-1-amine is sourced from PubChem (CID 61023699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).