2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

C19H31ClN2O2 — CID 119649470

IUPAC2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)C(C)Oc1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-14(18(22)21-12-6-7-16(21)13-20-5)23-17-10-8-15(9-11-17)19(2,3)4;/h8-11,14,16,20H,6-7,12-13H2,1-5H3;1H
InChIKeyUDMXQYFZELAFJQ-UHFFFAOYSA-N
MW354.92 g/mol
LogP3.38
Rot. Bonds5

About 2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119649470) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID119649470
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Name2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)C(C)Oc1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-14(18(22)21-12-6-7-16(21)13-20-5)23-17-10-8-15(9-11-17)19(2,3)4;/h8-11,14,16,20H,6-7,12-13H2,1-5H3;1H
InChIKeyUDMXQYFZELAFJQ-UHFFFAOYSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488
2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649746
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650053
2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395820
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63249461
(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124685117
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 119651574
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262567
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119649401
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119634509
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 62469124
[4-(difluoromethoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484657

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 119649470) is 2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is CNCC1CCCN1C(=O)C(C)Oc1ccc(C(C)(C)C)cc1.Cl.
What is the InChIKey of 2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is UDMXQYFZELAFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2.ClH/c1-14(18(22)21-12-6-7-16(21)13-20-5)23-17-10-8-15(9-11-17)19(2,3)4;/h8-11,14,16,20H,6-7,12-13H2,1-5H3;1H.
What are the key properties of 2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 354.92 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119649470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).