1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one

C16H23NO2 — CID 94274092

IUPAC1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)C)cc1N1CCCC1
InChIInChI=1S/C16H23NO2/c1-12(2)10-15(18)13-6-7-16(19-3)14(11-13)17-8-4-5-9-17/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyIIYSJWJNCVLYSO-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.52
Rot. Bonds5

About 1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one

1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one (PubChem CID 94274092) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one
PubChem CID94274092
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)C)cc1N1CCCC1
InChIInChI=1S/C16H23NO2/c1-12(2)10-15(18)13-6-7-16(19-3)14(11-13)17-8-4-5-9-17/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyIIYSJWJNCVLYSO-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutan-1-one
CID 19892499
4-methoxy-N-phenyl-3-pyrrolidin-1-ylbenzamide
CID 168511942
1-(5-chloro-2-methoxyphenyl)pyrrolidine
CID 82538228
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
2-(2,5-dimethoxy-4-piperidin-1-ylphenyl)propanoic acid
CID 117473385
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 113080545
methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate
CID 57203734

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one (CID 94274092) is 1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one is COc1ccc(C(=O)CC(C)C)cc1N1CCCC1.
What is the InChIKey of 1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one?
The InChIKey is IIYSJWJNCVLYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)10-15(18)13-6-7-16(19-3)14(11-13)17-8-4-5-9-17/h6-7,11-12H,4-5,8-10H2,1-3H3.
What are the key properties of 1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one?
1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one has a molecular weight of 261.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-pyrrolidin-1-ylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 94274092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).