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

C15H23ClN2O4 — CID 119485177

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
SMILESCOc1cc(OC)c(C(=O)N2CCC(CN)C2)cc1OC.Cl
InChIInChI=1S/C15H22N2O4.ClH/c1-19-12-7-14(21-3)13(20-2)6-11(12)15(18)17-5-4-10(8-16)9-17;/h6-7,10H,4-5,8-9,16H2,1-3H3;1H
InChIKeyJSHHRFFHLYQYLY-UHFFFAOYSA-N
MW330.81 g/mol
LogP1.55
Rot. Bonds5

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

[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride (PubChem CID 119485177) has the molecular formula C15H23ClN2O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
PubChem CID119485177
Molecular FormulaC15H23ClN2O4
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
SMILESCOc1cc(OC)c(C(=O)N2CCC(CN)C2)cc1OC.Cl
InChIInChI=1S/C15H22N2O4.ClH/c1-19-12-7-14(21-3)13(20-2)6-11(12)15(18)17-5-4-10(8-16)9-17;/h6-7,10H,4-5,8-9,16H2,1-3H3;1H
InChIKeyJSHHRFFHLYQYLY-UHFFFAOYSA-N
XLogP1.55
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 66291347
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
[3-(aminomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 119464934
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone;hydrochloride
CID 119484103
[3-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 62063385
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119623457
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride (CID 119485177) is [3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride is COc1cc(OC)c(C(=O)N2CCC(CN)C2)cc1OC.Cl.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride?
The InChIKey is JSHHRFFHLYQYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4.ClH/c1-19-12-7-14(21-3)13(20-2)6-11(12)15(18)17-5-4-10(8-16)9-17;/h6-7,10H,4-5,8-9,16H2,1-3H3;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride has a molecular weight of 330.81 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119485177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).