3-amino-1-(3,4-diethoxyphenyl)hexan-1-one

C16H25NO3 — CID 116607978

IUPAC3-amino-1-(3,4-diethoxyphenyl)hexan-1-one
SMILESCCCC(N)CC(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H25NO3/c1-4-7-13(17)11-14(18)12-8-9-15(19-5-2)16(10-12)20-6-3/h8-10,13H,4-7,11,17H2,1-3H3
InChIKeyHPGAIOGORUQWHR-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.18
Rot. Bonds9

About 3-amino-1-(3,4-diethoxyphenyl)hexan-1-one

3-amino-1-(3,4-diethoxyphenyl)hexan-1-one (PubChem CID 116607978) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-amino-1-(3,4-diethoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,4-diethoxyphenyl)hexan-1-one
PubChem CID116607978
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-amino-1-(3,4-diethoxyphenyl)hexan-1-one
SMILESCCCC(N)CC(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H25NO3/c1-4-7-13(17)11-14(18)12-8-9-15(19-5-2)16(10-12)20-6-3/h8-10,13H,4-7,11,17H2,1-3H3
InChIKeyHPGAIOGORUQWHR-UHFFFAOYSA-N
XLogP3.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one
CID 116607960
bis(3,4-diethoxyphenyl)methanone
CID 135325793
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
3-amino-1-(3,4-dipropoxyphenyl)butan-1-one
CID 81462222
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
2-[2-ethoxy-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154190033
3-amino-1-(3-methoxyphenyl)hexan-1-one
CID 116607861
3-amino-1-(3,4-dimethoxyphenyl)-5-methoxypentan-1-one
CID 103967344
3-amino-1-(3-fluorophenyl)hexan-1-one
CID 116607934
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
ethyl 3,4-diethoxybenzoate
CID 586407

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-diethoxyphenyl)hexan-1-one?
The IUPAC name of 3-amino-1-(3,4-diethoxyphenyl)hexan-1-one (CID 116607978) is 3-amino-1-(3,4-diethoxyphenyl)hexan-1-one.
What is the SMILES notation for 3-amino-1-(3,4-diethoxyphenyl)hexan-1-one?
The canonical SMILES for 3-amino-1-(3,4-diethoxyphenyl)hexan-1-one is CCCC(N)CC(=O)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 3-amino-1-(3,4-diethoxyphenyl)hexan-1-one?
The InChIKey is HPGAIOGORUQWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-7-13(17)11-14(18)12-8-9-15(19-5-2)16(10-12)20-6-3/h8-10,13H,4-7,11,17H2,1-3H3.
What are the key properties of 3-amino-1-(3,4-diethoxyphenyl)hexan-1-one?
3-amino-1-(3,4-diethoxyphenyl)hexan-1-one has a molecular weight of 279.38 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-diethoxyphenyl)hexan-1-one is sourced from PubChem (CID 116607978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).