N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine

C16H27BrN2O — CID 17215323

IUPACN-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCOc1ccc(CNCCCN(CC)CC)cc1Br
InChIInChI=1S/C16H27BrN2O/c1-4-19(5-2)11-7-10-18-13-14-8-9-16(20-6-3)15(17)12-14/h8-9,12,18H,4-7,10-11,13H2,1-3H3
InChIKeyNYCRYSXNEUDBQW-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.67
Rot. Bonds10

About N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine

N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 17215323) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID17215323
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC NameN-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCOc1ccc(CNCCCN(CC)CC)cc1Br
InChIInChI=1S/C16H27BrN2O/c1-4-19(5-2)11-7-10-18-13-14-8-9-16(20-6-3)15(17)12-14/h8-9,12,18H,4-7,10-11,13H2,1-3H3
InChIKeyNYCRYSXNEUDBQW-UHFFFAOYSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.67
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

N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241414
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215005
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537828
N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43235528
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17295740
1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 17159735
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 83235269
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 66539002
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine (CID 17215323) is N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine is CCOc1ccc(CNCCCN(CC)CC)cc1Br.
What is the InChIKey of N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is NYCRYSXNEUDBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-4-19(5-2)11-7-10-18-13-14-8-9-16(20-6-3)15(17)12-14/h8-9,12,18H,4-7,10-11,13H2,1-3H3.
What are the key properties of N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 343.31 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 17215323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).