4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one

C17H27NO2 — CID 126654778

IUPAC4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one
SMILESCC(C)NCCOc1cccc(CCC(=O)C(C)C)c1
InChIInChI=1S/C17H27NO2/c1-13(2)17(19)9-8-15-6-5-7-16(12-15)20-11-10-18-14(3)4/h5-7,12-14,18H,8-11H2,1-4H3
InChIKeyLARTWOFTRXWWEI-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.22
Rot. Bonds9

About 4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one

4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one (PubChem CID 126654778) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one
PubChem CID126654778
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one
SMILESCC(C)NCCOc1cccc(CCC(=O)C(C)C)c1
InChIInChI=1S/C17H27NO2/c1-13(2)17(19)9-8-15-6-5-7-16(12-15)20-11-10-18-14(3)4/h5-7,12-14,18H,8-11H2,1-4H3
InChIKeyLARTWOFTRXWWEI-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one
CID 167181303
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one
CID 146607013
ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
CID 155707588
ethane;4-[3-[2-(phosphanylamino)ethoxy]phenyl]butan-2-one
CID 142368969
4-[3-[2-(ethylamino)ethoxy]phenyl]butan-2-one;molecular hydrogen
CID 142365474
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
1-[3-[2-(ethylamino)ethoxy]-5-fluorophenyl]-4-methylpentan-3-one
CID 126671921
3-(3-ethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 2296967
1-(3-tert-butylphenoxy)-4-methylpentan-3-one
CID 39351110
N-[[3-(2-phenylethoxy)phenyl]methyl]propan-2-amine
CID 39368943
N-[2-[3-[(2-fluorophenyl)methoxy]phenyl]ethyl]propan-2-amine
CID 154512400

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one?
The IUPAC name of 4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one (CID 126654778) is 4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one.
What is the SMILES notation for 4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one?
The canonical SMILES for 4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one is CC(C)NCCOc1cccc(CCC(=O)C(C)C)c1.
What is the InChIKey of 4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one?
The InChIKey is LARTWOFTRXWWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)17(19)9-8-15-6-5-7-16(12-15)20-11-10-18-14(3)4/h5-7,12-14,18H,8-11H2,1-4H3.
What are the key properties of 4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one?
4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one has a molecular weight of 277.41 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one is sourced from PubChem (CID 126654778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).