3-amino-1-(3,4-dipropoxyphenyl)butan-1-one

C16H25NO3 — CID 81462222

IUPAC3-amino-1-(3,4-dipropoxyphenyl)butan-1-one
SMILESCCCOc1ccc(C(=O)CC(C)N)cc1OCCC
InChIInChI=1S/C16H25NO3/c1-4-8-19-15-7-6-13(14(18)10-12(3)17)11-16(15)20-9-5-2/h6-7,11-12H,4-5,8-10,17H2,1-3H3
InChIKeyUWOJGEQKAFCIPL-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.18
Rot. Bonds9

About 3-amino-1-(3,4-dipropoxyphenyl)butan-1-one

3-amino-1-(3,4-dipropoxyphenyl)butan-1-one (PubChem CID 81462222) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-amino-1-(3,4-dipropoxyphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,4-dipropoxyphenyl)butan-1-one
PubChem CID81462222
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-amino-1-(3,4-dipropoxyphenyl)butan-1-one
SMILESCCCOc1ccc(C(=O)CC(C)N)cc1OCCC
InChIInChI=1S/C16H25NO3/c1-4-8-19-15-7-6-13(14(18)10-12(3)17)11-16(15)20-9-5-2/h6-7,11-12H,4-5,8-10,17H2,1-3H3
InChIKeyUWOJGEQKAFCIPL-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

propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
3-amino-1-(3,4-diethoxyphenyl)hexan-1-one
CID 116607978
N-(3-aminobutyl)-3-ethoxy-4-propoxybenzamide
CID 119498085
3-[(3,4-dipropoxybenzoyl)amino]butanoic acid
CID 119220905
1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
CID 82152529
3-(diethylamino)-1-(3,4-dipropoxyphenyl)propan-1-one
CID 82050339
[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667445
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335
2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one
CID 63385990
2-cyclopropyl-1-(3,4-dipropoxyphenyl)propan-1-one
CID 83144881
(2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119266014

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dipropoxyphenyl)butan-1-one?
The IUPAC name of 3-amino-1-(3,4-dipropoxyphenyl)butan-1-one (CID 81462222) is 3-amino-1-(3,4-dipropoxyphenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-(3,4-dipropoxyphenyl)butan-1-one?
The canonical SMILES for 3-amino-1-(3,4-dipropoxyphenyl)butan-1-one is CCCOc1ccc(C(=O)CC(C)N)cc1OCCC.
What is the InChIKey of 3-amino-1-(3,4-dipropoxyphenyl)butan-1-one?
The InChIKey is UWOJGEQKAFCIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-8-19-15-7-6-13(14(18)10-12(3)17)11-16(15)20-9-5-2/h6-7,11-12H,4-5,8-10,17H2,1-3H3.
What are the key properties of 3-amino-1-(3,4-dipropoxyphenyl)butan-1-one?
3-amino-1-(3,4-dipropoxyphenyl)butan-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-dipropoxyphenyl)butan-1-one is sourced from PubChem (CID 81462222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).