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

C15H21Br2NO3 — CID 107386598

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
SMILESCCOc1c(Br)cc(Br)cc1CNCC1COC(C)(C)O1
InChIInChI=1S/C15H21Br2NO3/c1-4-19-14-10(5-11(16)6-13(14)17)7-18-8-12-9-20-15(2,3)21-12/h5-6,12,18H,4,7-9H2,1-3H3
InChIKeyGCANMRXRLNBMAL-UHFFFAOYSA-N
MW423.15 g/mol
LogP3.85
Rot. Bonds6

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

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine (PubChem CID 107386598) has the molecular formula C15H21Br2NO3 and a molecular weight of 423.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
PubChem CID107386598
Molecular FormulaC15H21Br2NO3
Molecular Weight423.15 g/mol
Exact Mass420.99
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
SMILESCCOc1c(Br)cc(Br)cc1CNCC1COC(C)(C)O1
InChIInChI=1S/C15H21Br2NO3/c1-4-19-14-10(5-11(16)6-13(14)17)7-18-8-12-9-20-15(2,3)21-12/h5-6,12,18H,4,7-9H2,1-3H3
InChIKeyGCANMRXRLNBMAL-UHFFFAOYSA-N
XLogP3.85
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.15
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine (CID 107386598) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine is CCOc1c(Br)cc(Br)cc1CNCC1COC(C)(C)O1.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The InChIKey is GCANMRXRLNBMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO3/c1-4-19-14-10(5-11(16)6-13(14)17)7-18-8-12-9-20-15(2,3)21-12/h5-6,12,18H,4,7-9H2,1-3H3.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine has a molecular weight of 423.15 g/mol, XLogP of 3.85, 6 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-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine is sourced from PubChem (CID 107386598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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