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

C8H17NO2 — CID 81100823

IUPACN-(1,3-dioxan-4-ylmethyl)propan-2-amine
SMILESCC(C)NCC1CCOCO1
InChIInChI=1S/C8H17NO2/c1-7(2)9-5-8-3-4-10-6-11-8/h7-9H,3-6H2,1-2H3
InChIKeyIIGKYGBRAJTSPT-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.75
Rot. Bonds3

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

N-(1,3-dioxan-4-ylmethyl)propan-2-amine (PubChem CID 81100823) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)propan-2-amine
PubChem CID81100823
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC NameN-(1,3-dioxan-4-ylmethyl)propan-2-amine
SMILESCC(C)NCC1CCOCO1
InChIInChI=1S/C8H17NO2/c1-7(2)9-5-8-3-4-10-6-11-8/h7-9H,3-6H2,1-2H3
InChIKeyIIGKYGBRAJTSPT-UHFFFAOYSA-N
XLogP0.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)propan-2-amine?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)propan-2-amine (CID 81100823) is N-(1,3-dioxan-4-ylmethyl)propan-2-amine.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)propan-2-amine?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)propan-2-amine is CC(C)NCC1CCOCO1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)propan-2-amine?
The InChIKey is IIGKYGBRAJTSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-7(2)9-5-8-3-4-10-6-11-8/h7-9H,3-6H2,1-2H3.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)propan-2-amine?
N-(1,3-dioxan-4-ylmethyl)propan-2-amine has a molecular weight of 159.23 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)propan-2-amine is sourced from PubChem (CID 81100823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).