N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine

C16H27BrN2O2 — CID 66538298

IUPACN-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1cc(CNCCN(CC)CC)c(Br)cc1OC
InChIInChI=1S/C16H27BrN2O2/c1-5-19(6-2)9-8-18-12-13-10-16(21-7-3)15(20-4)11-14(13)17/h10-11,18H,5-9,12H2,1-4H3
InChIKeyNNZYZJJQEOXRNQ-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.29
Rot. Bonds10

About N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine

N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 66538298) has the molecular formula C16H27BrN2O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID66538298
Molecular FormulaC16H27BrN2O2
Molecular Weight359.31 g/mol
Exact Mass358.13
IUPAC NameN-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1cc(CNCCN(CC)CC)c(Br)cc1OC
InChIInChI=1S/C16H27BrN2O2/c1-5-19(6-2)9-8-18-12-13-10-16(21-7-3)15(20-4)11-14(13)17/h10-11,18H,5-9,12H2,1-4H3
InChIKeyNNZYZJJQEOXRNQ-UHFFFAOYSA-N
XLogP3.29
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.29
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-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538759
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720726
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538727
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66535689
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66534132
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538401
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 2960172
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 66534133
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538140
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine (CID 66538298) is N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine is CCOc1cc(CNCCN(CC)CC)c(Br)cc1OC.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is NNZYZJJQEOXRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O2/c1-5-19(6-2)9-8-18-12-13-10-16(21-7-3)15(20-4)11-14(13)17/h10-11,18H,5-9,12H2,1-4H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 359.31 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 66538298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).