(6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine

C9H19NO3 — CID 130559876

IUPAC(6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine
SMILESCC(C)OC1(CN)COCCOC1
InChIInChI=1S/C9H19NO3/c1-8(2)13-9(5-10)6-11-3-4-12-7-9/h8H,3-7,10H2,1-2H3
InChIKeyMKEMBOBBVHGVNY-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.16
Rot. Bonds3

About (6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine

(6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine (PubChem CID 130559876) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine.

Molecular Properties

Compound Name(6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine
PubChem CID130559876
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine
SMILESCC(C)OC1(CN)COCCOC1
InChIInChI=1S/C9H19NO3/c1-8(2)13-9(5-10)6-11-3-4-12-7-9/h8H,3-7,10H2,1-2H3
InChIKeyMKEMBOBBVHGVNY-UHFFFAOYSA-N
XLogP0.16
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine?
The IUPAC name of (6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine (CID 130559876) is (6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine.
What is the SMILES notation for (6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine?
The canonical SMILES for (6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine is CC(C)OC1(CN)COCCOC1.
What is the InChIKey of (6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine?
The InChIKey is MKEMBOBBVHGVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-8(2)13-9(5-10)6-11-3-4-12-7-9/h8H,3-7,10H2,1-2H3.
What are the key properties of (6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine?
(6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine has a molecular weight of 189.25 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-propan-2-yloxy-1,4-dioxepan-6-yl)methanamine is sourced from PubChem (CID 130559876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).