N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine

C11H21NO3 — CID 65081559

IUPACN-(1,4-dioxan-2-ylmethyl)oxepan-4-amine
SMILESC1COCCC(NCC2COCCO2)C1
InChIInChI=1S/C11H21NO3/c1-2-10(3-5-13-4-1)12-8-11-9-14-6-7-15-11/h10-12H,1-9H2
InChIKeyBRGAUHJQYRZBOK-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.56
Rot. Bonds3

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

N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine (PubChem CID 65081559) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)oxepan-4-amine
PubChem CID65081559
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC NameN-(1,4-dioxan-2-ylmethyl)oxepan-4-amine
SMILESC1COCCC(NCC2COCCO2)C1
InChIInChI=1S/C11H21NO3/c1-2-10(3-5-13-4-1)12-8-11-9-14-6-7-15-11/h10-12H,1-9H2
InChIKeyBRGAUHJQYRZBOK-UHFFFAOYSA-N
XLogP0.56
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-4-methylcycloheptan-1-amine
CID 65080084
N-(1,4-dioxan-2-ylmethyl)-1-ethylpiperidin-4-amine
CID 61025093
N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine
CID 81039147
N-(1,4-dioxan-2-ylmethyl)cyclohex-2-en-1-amine
CID 107906675
trans-(1S,2S)-2-(1,4-dioxan-2-ylmethylamino)cyclopentan-1-ol
CID 102733169
(3S)-N-(oxolan-3-ylmethyl)oxan-3-amine
CID 130735391
N-(1,4-dioxan-2-ylmethyl)-2-methyloxolan-3-amine
CID 115336009
N-(1,4-dioxan-2-ylmethyl)hydroxylamine
CID 88551230
N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)ethanamine
CID 12820576
N-(oxolan-3-ylmethyl)cycloheptanamine
CID 43202465
(3S)-N-(cyclopentylmethyl)oxan-3-amine
CID 95305960
N-(oxan-4-ylmethyl)cyclohexanamine
CID 61269562

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine (CID 65081559) is N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine is C1COCCC(NCC2COCCO2)C1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine?
The InChIKey is BRGAUHJQYRZBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-2-10(3-5-13-4-1)12-8-11-9-14-6-7-15-11/h10-12H,1-9H2.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine?
N-(1,4-dioxan-2-ylmethyl)oxepan-4-amine has a molecular weight of 215.29 g/mol, XLogP of 0.56, 3 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)oxepan-4-amine is sourced from PubChem (CID 65081559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).