1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride

C17H27ClN2O2 — CID 120804866

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
SMILESCc1cc(C)cc(OCCC(=O)N2CCC(C)(CN)C2)c1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13-8-14(2)10-15(9-13)21-7-4-16(20)19-6-5-17(3,11-18)12-19;/h8-10H,4-7,11-12,18H2,1-3H3;1H
InChIKeyGJCHTBNPQMAYLJ-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.69
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride (PubChem CID 120804866) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
PubChem CID120804866
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
SMILESCc1cc(C)cc(OCCC(=O)N2CCC(C)(CN)C2)c1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13-8-14(2)10-15(9-13)21-7-4-16(20)19-6-5-17(3,11-18)12-19;/h8-10H,4-7,11-12,18H2,1-3H3;1H
InChIKeyGJCHTBNPQMAYLJ-UHFFFAOYSA-N
XLogP2.69
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120806953
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one;hydrochloride
CID 120807560
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 120815097
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
CID 120807342
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120805451
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 120809856
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 120810370
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride
CID 120805038

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride (CID 120804866) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride is Cc1cc(C)cc(OCCC(=O)N2CCC(C)(CN)C2)c1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride?
The InChIKey is GJCHTBNPQMAYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-13-8-14(2)10-15(9-13)21-7-4-16(20)19-6-5-17(3,11-18)12-19;/h8-10H,4-7,11-12,18H2,1-3H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120804866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).