(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C19H31ClN2O3 — CID 119650399

IUPAC(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCCC2CNC)cc1OCC.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-4-6-12-24-17-10-9-15(13-18(17)23-5-2)19(22)21-11-7-8-16(21)14-20-3;/h9-10,13,16,20H,4-8,11-12,14H2,1-3H3;1H
InChIKeyLMRUPPFOQZOFMM-UHFFFAOYSA-N
MW370.92 g/mol
LogP3.51
Rot. Bonds9

About (4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119650399) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is (4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119650399
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Name(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCCC2CNC)cc1OCC.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-4-6-12-24-17-10-9-15(13-18(17)23-5-2)19(22)21-11-7-8-16(21)14-20-3;/h9-10,13,16,20H,4-8,11-12,14H2,1-3H3;1H
InChIKeyLMRUPPFOQZOFMM-UHFFFAOYSA-N
XLogP3.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(3-ethoxy-4-propoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650979
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119632800
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
(4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650048
[2-(aminomethyl)pyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119633406
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
CID 119632890
(3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651084
(3-methoxy-4-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484301
(3-ethoxy-4-propoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491736
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
[2-(aminomethyl)piperidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 119469137

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119650399) is (4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CCCCOc1ccc(C(=O)N2CCCC2CNC)cc1OCC.Cl.
What is the InChIKey of (4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is LMRUPPFOQZOFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3.ClH/c1-4-6-12-24-17-10-9-15(13-18(17)23-5-2)19(22)21-11-7-8-16(21)14-20-3;/h9-10,13,16,20H,4-8,11-12,14H2,1-3H3;1H.
What are the key properties of (4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119650399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).