[3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone

C18H28N2O2 — CID 119540673

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(OCCC(C)C)cc2)C1
InChIInChI=1S/C18H28N2O2/c1-14(2)9-11-22-17-6-4-16(5-7-17)18(21)20-10-8-15(13-20)12-19-3/h4-7,14-15,19H,8-13H2,1-3H3
InChIKeyOYQBBHXCMMKHOA-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.79
Rot. Bonds7

About [3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone

[3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone (PubChem CID 119540673) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone
PubChem CID119540673
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(OCCC(C)C)cc2)C1
InChIInChI=1S/C18H28N2O2/c1-14(2)9-11-22-17-6-4-16(5-7-17)18(21)20-10-8-15(13-20)12-19-3/h4-7,14-15,19H,8-13H2,1-3H3
InChIKeyOYQBBHXCMMKHOA-UHFFFAOYSA-N
XLogP2.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543778
[4-(2-methoxyethoxy)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396826
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124592579
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 119541976
1-[4-(3-methylbutoxy)benzoyl]piperidine-3-carbohydrazide
CID 54793981
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119540763
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449
azepan-1-yl-[1-[4-(3-methylbutoxy)benzoyl]piperidin-4-yl]methanone
CID 134029878
[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119398196

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone (CID 119540673) is [3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone is CNCC1CCN(C(=O)c2ccc(OCCC(C)C)cc2)C1.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone?
The InChIKey is OYQBBHXCMMKHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14(2)9-11-22-17-6-4-16(5-7-17)18(21)20-10-8-15(13-20)12-19-3/h4-7,14-15,19H,8-13H2,1-3H3.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone?
[3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone has a molecular weight of 304.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone is sourced from PubChem (CID 119540673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).