3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one

C14H21NO2 — CID 20605201

IUPAC3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)Oc1cccc(CCCN)c1
InChIInChI=1S/C14H21NO2/c1-11(16)14(2,3)17-13-8-4-6-12(10-13)7-5-9-15/h4,6,8,10H,5,7,9,15H2,1-3H3
InChIKeySWIWPZNOTZKVCW-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.32
Rot. Bonds6

About 3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one

3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one (PubChem CID 20605201) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one
PubChem CID20605201
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)Oc1cccc(CCCN)c1
InChIInChI=1S/C14H21NO2/c1-11(16)14(2,3)17-13-8-4-6-12(10-13)7-5-9-15/h4,6,8,10H,5,7,9,15H2,1-3H3
InChIKeySWIWPZNOTZKVCW-UHFFFAOYSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[3-(3-aminopropyl)phenoxy]-2-methylpropanoate
CID 18766464
3-[3-[(2R)-butan-2-yl]oxyphenyl]propan-1-amine
CID 141378858
4-amino-N-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butanamide
CID 110460827
ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate
CID 143092748
3-[3-(2-methyl-2-propylpentoxy)phenyl]propan-1-amine
CID 143785905
[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate
CID 89209477
2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid
CID 58857341
1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-one
CID 58044331
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
2-[3-[(2-methylpropan-2-yl)oxy]phenyl]ethanol
CID 14794070
2-methyl-2-[3-[2-(4-phenylmethoxyphenyl)ethyl]phenoxy]propanoic acid
CID 159395535

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one (CID 20605201) is 3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one is CC(=O)C(C)(C)Oc1cccc(CCCN)c1.
What is the InChIKey of 3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one?
The InChIKey is SWIWPZNOTZKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(16)14(2,3)17-13-8-4-6-12(10-13)7-5-9-15/h4,6,8,10H,5,7,9,15H2,1-3H3.
What are the key properties of 3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one?
3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one has a molecular weight of 235.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 20605201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).