1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine

C16H28N2O2 — CID 81053839

IUPAC1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine
SMILESCCOCCN(C)C(c1cccc(OC)c1)C(N)CC
InChIInChI=1S/C16H28N2O2/c1-5-15(17)16(18(3)10-11-20-6-2)13-8-7-9-14(12-13)19-4/h7-9,12,15-16H,5-6,10-11,17H2,1-4H3
InChIKeyDGWTWYFURLPPPW-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.44
Rot. Bonds9

About 1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine

1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine (PubChem CID 81053839) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine
PubChem CID81053839
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine
SMILESCCOCCN(C)C(c1cccc(OC)c1)C(N)CC
InChIInChI=1S/C16H28N2O2/c1-5-15(17)16(18(3)10-11-20-6-2)13-8-7-9-14(12-13)19-4/h7-9,12,15-16H,5-6,10-11,17H2,1-4H3
InChIKeyDGWTWYFURLPPPW-UHFFFAOYSA-N
XLogP2.44
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.44
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

1-N-(2-methoxyethyl)-1-(3-methoxyphenyl)-1-N-propan-2-ylbutane-1,2-diamine
CID 82940398
1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine
CID 81052895
1-(2-ethoxyethoxy)-1-(3-methoxyphenyl)propan-2-amine
CID 55018409
1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine
CID 63694101
1-butan-2-yloxy-1-(3-methoxyphenyl)butan-2-amine
CID 55018410
1-(3-methoxyphenyl)-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 55000916
2-[2-(dimethylamino)ethoxy]-1-(3-methoxyphenyl)ethanol
CID 10263644
3-[[2-amino-1-(3-fluorophenyl)butyl]-methylamino]propan-1-ol
CID 114230118
1-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)butan-2-amine
CID 66233118
2,2-diethoxy-1-(3-methoxyphenyl)ethanamine
CID 79495192
N',N'-diethyl-1-(3-methoxyphenyl)propane-1,3-diamine
CID 79087795
(R)-diethoxyphosphoryl-(3-methoxyphenyl)methanamine
CID 171192082

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine?
The IUPAC name of 1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine (CID 81053839) is 1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine is CCOCCN(C)C(c1cccc(OC)c1)C(N)CC.
What is the InChIKey of 1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine?
The InChIKey is DGWTWYFURLPPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-5-15(17)16(18(3)10-11-20-6-2)13-8-7-9-14(12-13)19-4/h7-9,12,15-16H,5-6,10-11,17H2,1-4H3.
What are the key properties of 1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine?
1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine has a molecular weight of 280.41 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine is sourced from PubChem (CID 81053839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).