N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine

C12H25NO3 — CID 61023429

IUPACN-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine
SMILESCOC(C)(C)CC(C)NCC1COCCO1
InChIInChI=1S/C12H25NO3/c1-10(7-12(2,3)14-4)13-8-11-9-15-5-6-16-11/h10-11,13H,5-9H2,1-4H3
InChIKeyVNPZDCFPKVNPPJ-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.20
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine

N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine (PubChem CID 61023429) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine
PubChem CID61023429
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine
SMILESCOC(C)(C)CC(C)NCC1COCCO1
InChIInChI=1S/C12H25NO3/c1-10(7-12(2,3)14-4)13-8-11-9-15-5-6-16-11/h10-11,13H,5-9H2,1-4H3
InChIKeyVNPZDCFPKVNPPJ-UHFFFAOYSA-N
XLogP1.20
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine (CID 61023429) is N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine is COC(C)(C)CC(C)NCC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine?
The InChIKey is VNPZDCFPKVNPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-10(7-12(2,3)14-4)13-8-11-9-15-5-6-16-11/h10-11,13H,5-9H2,1-4H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine?
N-(1,4-dioxan-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine has a molecular weight of 231.34 g/mol, XLogP of 1.20, 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)-4-methoxy-4-methylpentan-2-amine is sourced from PubChem (CID 61023429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).