3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one

C20H33NO2 — CID 71671663

IUPAC3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCN(CCC(C)C)CCC(C)C)cc1
InChIInChI=1S/C20H33NO2/c1-16(2)10-13-21(14-11-17(3)4)15-12-20(22)18-6-8-19(23-5)9-7-18/h6-9,16-17H,10-15H2,1-5H3
InChIKeyRRWNKZUXNCFHHT-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.66
Rot. Bonds11

About 3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one

3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one (PubChem CID 71671663) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one
PubChem CID71671663
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCN(CCC(C)C)CCC(C)C)cc1
InChIInChI=1S/C20H33NO2/c1-16(2)10-13-21(14-11-17(3)4)15-12-20(22)18-6-8-19(23-5)9-7-18/h6-9,16-17H,10-15H2,1-5H3
InChIKeyRRWNKZUXNCFHHT-UHFFFAOYSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(2-methylpropyl)amino]acetamide
CID 62035280
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-(4-methoxyphenyl)-8-methylnonane-1,7-dione
CID 70230200
4-methoxy-1,4-bis(4-methoxyphenyl)butan-1-one
CID 15310595
2-[2-hydroxypropyl(methyl)amino]-1-(4-methoxyphenyl)ethanone
CID 62332829
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868
N-(3-amino-4-methylpentyl)-4-(4-methoxyphenyl)-N-methyl-4-oxobutanamide
CID 119659123
1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylpentan-1-one
CID 138635015
2-[bis(3-methylbutyl)amino]-1-(4-hydroxyphenyl)ethanone
CID 107870506
3-[ethyl(2-methylpropyl)amino]-1-(4-methylphenyl)propan-1-one
CID 62611644
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one (CID 71671663) is 3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)CCN(CCC(C)C)CCC(C)C)cc1.
What is the InChIKey of 3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is RRWNKZUXNCFHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-16(2)10-13-21(14-11-17(3)4)15-12-20(22)18-6-8-19(23-5)9-7-18/h6-9,16-17H,10-15H2,1-5H3.
What are the key properties of 3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one?
3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 319.49 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 71671663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).