1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine

C13H17Br2NO2 — CID 107741896

IUPAC1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCOCC2CC2)c(Br)c1
InChIInChI=1S/C13H17Br2NO2/c1-16-6-10-4-11(14)13(12(15)5-10)18-8-17-7-9-2-3-9/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyWQBOXYUGFZVZDF-UHFFFAOYSA-N
MW379.09 g/mol
LogP3.69
Rot. Bonds7

About 1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine

1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine (PubChem CID 107741896) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine
PubChem CID107741896
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Name1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCOCC2CC2)c(Br)c1
InChIInChI=1S/C13H17Br2NO2/c1-16-6-10-4-11(14)13(12(15)5-10)18-8-17-7-9-2-3-9/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyWQBOXYUGFZVZDF-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene
CID 107745625
1-[4-(cyclopropylmethoxymethoxy)-3,5-dimethoxyphenyl]-N-methylmethanamine
CID 106929200
1-[3,5-dibromo-4-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 107741642
1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene
CID 106929890
1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine
CID 107741653
3,5-dibromo-4-(cyclopropylmethoxymethoxy)benzaldehyde
CID 107738292
1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]-N-methylmethanamine
CID 65457314
1-[4-(cyclopropylmethoxymethoxy)-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 106929309
1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741708
[3-bromo-4-(cyclopropylmethoxymethoxy)phenyl]methanol
CID 106929795
1-[3,5-dibromo-4-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 107741869
N-[[4-(cyclopropylmethoxymethoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 106929103

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine (CID 107741896) is 1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCOCC2CC2)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine?
The InChIKey is WQBOXYUGFZVZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-16-6-10-4-11(14)13(12(15)5-10)18-8-17-7-9-2-3-9/h4-5,9,16H,2-3,6-8H2,1H3.
What are the key properties of 1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine has a molecular weight of 379.09 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).