N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

C14H22Br2N2O — CID 17159816

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCOc1c(Br)cc(CNCCCN(C)C)cc1Br
InChIInChI=1S/C14H22Br2N2O/c1-4-19-14-12(15)8-11(9-13(14)16)10-17-6-5-7-18(2)3/h8-9,17H,4-7,10H2,1-3H3
InChIKeyUNQFOFWBBXCWAL-UHFFFAOYSA-N
MW394.15 g/mol
LogP3.65
Rot. Bonds8

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 17159816) has the molecular formula C14H22Br2N2O and a molecular weight of 394.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID17159816
Molecular FormulaC14H22Br2N2O
Molecular Weight394.15 g/mol
Exact Mass392.01
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCOc1c(Br)cc(CNCCCN(C)C)cc1Br
InChIInChI=1S/C14H22Br2N2O/c1-4-19-14-12(15)8-11(9-13(14)16)10-17-6-5-7-18(2)3/h8-9,17H,4-7,10H2,1-3H3
InChIKeyUNQFOFWBBXCWAL-UHFFFAOYSA-N
XLogP3.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.15
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225545
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 107742092
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 43626932
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
CID 43774802
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056886
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 17159816) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is CCOc1c(Br)cc(CNCCCN(C)C)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is UNQFOFWBBXCWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Br2N2O/c1-4-19-14-12(15)8-11(9-13(14)16)10-17-6-5-7-18(2)3/h8-9,17H,4-7,10H2,1-3H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 394.15 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 17159816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).