1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride

C19H29ClN2O2 — CID 119633025

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C19H28N2O2.ClH/c1-14(2)12-15-5-7-16(8-6-15)18(22)9-10-19(23)21-11-3-4-17(21)13-20;/h5-8,14,17H,3-4,9-13,20H2,1-2H3;1H
InChIKeyPXMLCTVUJLNVFO-UHFFFAOYSA-N
MW352.91 g/mol
LogP3.22
Rot. Bonds7

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride (PubChem CID 119633025) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
PubChem CID119633025
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C19H28N2O2.ClH/c1-14(2)12-15-5-7-16(8-6-15)18(22)9-10-19(23)21-11-3-4-17(21)13-20;/h5-8,14,17H,3-4,9-13,20H2,1-2H3;1H
InChIKeyPXMLCTVUJLNVFO-UHFFFAOYSA-N
XLogP3.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 119632096
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463
1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 110890167
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119630856
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689729
1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione
CID 119467509
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689728
1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione
CID 110619138
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
(2R,4R)-4-hydroxy-1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 97083149
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 119469653

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride (CID 119633025) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride is CC(C)Cc1ccc(C(=O)CCC(=O)N2CCCC2CN)cc1.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride?
The InChIKey is PXMLCTVUJLNVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.ClH/c1-14(2)12-15-5-7-16(8-6-15)18(22)9-10-19(23)21-11-3-4-17(21)13-20;/h5-8,14,17H,3-4,9-13,20H2,1-2H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride has a molecular weight of 352.91 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119633025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).