N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine

C14H20BrNO3 — CID 106658673

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCOCc1c(Br)cccc1NC1COC(C)(C)OC1
InChIInChI=1S/C14H20BrNO3/c1-14(2)18-7-10(8-19-14)16-13-6-4-5-12(15)11(13)9-17-3/h4-6,10,16H,7-9H2,1-3H3
InChIKeyXPAZDPXMQODKEB-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.16
Rot. Bonds4

About N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine

N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 106658673) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID106658673
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCOCc1c(Br)cccc1NC1COC(C)(C)OC1
InChIInChI=1S/C14H20BrNO3/c1-14(2)18-7-10(8-19-14)16-13-6-4-5-12(15)11(13)9-17-3/h4-6,10,16H,7-9H2,1-3H3
InChIKeyXPAZDPXMQODKEB-UHFFFAOYSA-N
XLogP3.16
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine (CID 106658673) is N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine is COCc1c(Br)cccc1NC1COC(C)(C)OC1.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is XPAZDPXMQODKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2)18-7-10(8-19-14)16-13-6-4-5-12(15)11(13)9-17-3/h4-6,10,16H,7-9H2,1-3H3.
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 330.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 106658673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).