N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine

C14H19Br2NO3 — CID 107386415

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
SMILESCOc1c(Br)cc(Br)cc1CNCC1COC(C)(C)O1
InChIInChI=1S/C14H19Br2NO3/c1-14(2)19-8-11(20-14)7-17-6-9-4-10(15)5-12(16)13(9)18-3/h4-5,11,17H,6-8H2,1-3H3
InChIKeyAFRAPKFKDHLETJ-UHFFFAOYSA-N
MW409.12 g/mol
LogP3.46
Rot. Bonds5

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine (PubChem CID 107386415) has the molecular formula C14H19Br2NO3 and a molecular weight of 409.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
PubChem CID107386415
Molecular FormulaC14H19Br2NO3
Molecular Weight409.12 g/mol
Exact Mass406.97
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
SMILESCOc1c(Br)cc(Br)cc1CNCC1COC(C)(C)O1
InChIInChI=1S/C14H19Br2NO3/c1-14(2)19-8-11(20-14)7-17-6-9-4-10(15)5-12(16)13(9)18-3/h4-5,11,17H,6-8H2,1-3H3
InChIKeyAFRAPKFKDHLETJ-UHFFFAOYSA-N
XLogP3.46
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.12
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine (CID 107386415) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine is COc1c(Br)cc(Br)cc1CNCC1COC(C)(C)O1.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The InChIKey is AFRAPKFKDHLETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO3/c1-14(2)19-8-11(20-14)7-17-6-9-4-10(15)5-12(16)13(9)18-3/h4-5,11,17H,6-8H2,1-3H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine has a molecular weight of 409.12 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine is sourced from PubChem (CID 107386415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).