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

C18H29ClN2O3 — CID 119632800

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCCC2CN)cc1OCC.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-3-5-11-23-16-9-8-14(12-17(16)22-4-2)18(21)20-10-6-7-15(20)13-19;/h8-9,12,15H,3-7,10-11,13,19H2,1-2H3;1H
InChIKeyGDHPGEOZCMVLOG-UHFFFAOYSA-N
MW356.89 g/mol
LogP3.25
Rot. Bonds8

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

[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride (PubChem CID 119632800) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
PubChem CID119632800
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCCC2CN)cc1OCC.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-3-5-11-23-16-9-8-14(12-17(16)22-4-2)18(21)20-10-6-7-15(20)13-19;/h8-9,12,15H,3-7,10-11,13,19H2,1-2H3;1H
InChIKeyGDHPGEOZCMVLOG-UHFFFAOYSA-N
XLogP3.25
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 53.25
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

[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
[2-(aminomethyl)piperidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 119469137
(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650399
(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650400
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
(3-ethoxy-4-propoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650979
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119594830
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119518919
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[2-(aminomethyl)piperidin-1-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119468928
[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124573443

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride (CID 119632800) is [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride is CCCCOc1ccc(C(=O)N2CCCC2CN)cc1OCC.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride?
The InChIKey is GDHPGEOZCMVLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.ClH/c1-3-5-11-23-16-9-8-14(12-17(16)22-4-2)18(21)20-10-6-7-15(20)13-19;/h8-9,12,15H,3-7,10-11,13,19H2,1-2H3;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride has a molecular weight of 356.89 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119632800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).