1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride

C17H27ClN2O2 — CID 119631733

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride
SMILESCc1cc(C)c(C)c(OCCC(=O)N2CCCC2CN)c1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-12-9-13(2)14(3)16(10-12)21-8-6-17(20)19-7-4-5-15(19)11-18;/h9-10,15H,4-8,11,18H2,1-3H3;1H
InChIKeySQJWEPXULBHWPY-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.75
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride (PubChem CID 119631733) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride
PubChem CID119631733
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride
SMILESCc1cc(C)c(C)c(OCCC(=O)N2CCCC2CN)c1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-12-9-13(2)14(3)16(10-12)21-8-6-17(20)19-7-4-5-15(19)11-18;/h9-10,15H,4-8,11,18H2,1-3H3;1H
InChIKeySQJWEPXULBHWPY-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
1-(3-aminopiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-1-one
CID 119378169
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119631870
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119633334
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119467095
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one
CID 119662243
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-bromophenoxy)propan-1-one
CID 119466311
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 79028625
4-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropoxy]benzamide
CID 119632269
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 119631922
1-amino-2-[2-(2,3,5-trimethylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 79586493

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride (CID 119631733) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride is Cc1cc(C)c(C)c(OCCC(=O)N2CCCC2CN)c1.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride?
The InChIKey is SQJWEPXULBHWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-12-9-13(2)14(3)16(10-12)21-8-6-17(20)19-7-4-5-15(19)11-18;/h9-10,15H,4-8,11,18H2,1-3H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.75, 5 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]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119631733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).