[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride

C17H25ClN2O3 — CID 119485915

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
SMILESC=CCc1cc(C(=O)N2CCC(CN)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-4-5-13-8-14(9-15(21-2)16(13)22-3)17(20)19-7-6-12(10-18)11-19;/h4,8-9,12H,1,5-7,10-11,18H2,2-3H3;1H
InChIKeySTTTYVBODCGJDV-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.27
Rot. Bonds6

About [3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride (PubChem CID 119485915) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
PubChem CID119485915
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
SMILESC=CCc1cc(C(=O)N2CCC(CN)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-4-5-13-8-14(9-15(21-2)16(13)22-3)17(20)19-7-6-12(10-18)11-19;/h4,8-9,12H,1,5-7,10-11,18H2,2-3H3;1H
InChIKeySTTTYVBODCGJDV-UHFFFAOYSA-N
XLogP2.27
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562614
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562615
(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996854
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 119624177
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 120742608
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone
CID 124611529
(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978433
(3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 71927979
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177
[4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 112836488
1-[4-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27009194

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride (CID 119485915) is [3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride is C=CCc1cc(C(=O)N2CCC(CN)C2)cc(OC)c1OC.Cl.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride?
The InChIKey is STTTYVBODCGJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-4-5-13-8-14(9-15(21-2)16(13)22-3)17(20)19-7-6-12(10-18)11-19;/h4,8-9,12H,1,5-7,10-11,18H2,2-3H3;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119485915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).