(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C17H26N2O2 — CID 81486913

IUPAC(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCCC2CNC)cc1
InChIInChI=1S/C17H26N2O2/c1-3-4-12-21-16-9-7-14(8-10-16)17(20)19-11-5-6-15(19)13-18-2/h7-10,15,18H,3-6,11-13H2,1-2H3
InChIKeyAVZPMWJVZFNXOB-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.69
Rot. Bonds7

About (4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 81486913) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID81486913
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCCC2CNC)cc1
InChIInChI=1S/C17H26N2O2/c1-3-4-12-21-16-9-7-14(8-10-16)17(20)19-11-5-6-15(19)13-18-2/h7-10,15,18H,3-6,11-13H2,1-2H3
InChIKeyAVZPMWJVZFNXOB-UHFFFAOYSA-N
XLogP2.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.69
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-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650400
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650399
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119649052
[4-(difluoromethoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484657
(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543778
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropoxy]benzamide;hydrochloride
CID 119649902
(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651635
(3-ethoxy-4-propoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650979
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
(4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650048

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 81486913) is (4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCCC2CNC)cc1.
What is the InChIKey of (4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is AVZPMWJVZFNXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-4-12-21-16-9-7-14(8-10-16)17(20)19-11-5-6-15(19)13-18-2/h7-10,15,18H,3-6,11-13H2,1-2H3.
What are the key properties of (4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 290.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81486913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).