N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine

C17H29BrN2O2 — CID 66539002

IUPACN-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCOc1c(OC)ccc(Br)c1CNCCCN(CC)CC
InChIInChI=1S/C17H29BrN2O2/c1-5-20(6-2)12-8-11-19-13-14-15(18)9-10-16(21-4)17(14)22-7-3/h9-10,19H,5-8,11-13H2,1-4H3
InChIKeyAYILKLRYJOEBJC-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.68
Rot. Bonds11

About N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine

N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 66539002) has the molecular formula C17H29BrN2O2 and a molecular weight of 373.34 g/mol. Its IUPAC name is N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID66539002
Molecular FormulaC17H29BrN2O2
Molecular Weight373.34 g/mol
Exact Mass372.14
IUPAC NameN-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCOc1c(OC)ccc(Br)c1CNCCCN(CC)CC
InChIInChI=1S/C17H29BrN2O2/c1-5-20(6-2)12-8-11-19-13-14-15(18)9-10-16(21-4)17(14)22-7-3/h9-10,19H,5-8,11-13H2,1-4H3
InChIKeyAYILKLRYJOEBJC-UHFFFAOYSA-N
XLogP3.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538979
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538604
2-[2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]ethylamino]ethanol
CID 66538981
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538948
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538646
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
CID 66537363
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538452
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
CID 66537434
2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
CID 66537178
N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215323
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine (CID 66539002) is N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine is CCOc1c(OC)ccc(Br)c1CNCCCN(CC)CC.
What is the InChIKey of N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is AYILKLRYJOEBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O2/c1-5-20(6-2)12-8-11-19-13-14-15(18)9-10-16(21-4)17(14)22-7-3/h9-10,19H,5-8,11-13H2,1-4H3.
What are the key properties of N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 373.34 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 66539002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).