2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C19H30N2O2 — CID 119649746

IUPAC2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)C(C)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C19H30N2O2/c1-14(18(22)21-11-7-9-16(21)13-20-5)23-17-10-6-8-15(12-17)19(2,3)4/h6,8,10,12,14,16,20H,7,9,11,13H2,1-5H3
InChIKeySXSUJTSMQQHSKF-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.96
Rot. Bonds5

About 2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119649746) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119649746
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)C(C)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C19H30N2O2/c1-14(18(22)21-11-7-9-16(21)13-20-5)23-17-10-6-8-15(12-17)19(2,3)4/h6,8,10,12,14,16,20H,7,9,11,13H2,1-5H3
InChIKeySXSUJTSMQQHSKF-UHFFFAOYSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649470
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650053
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63249461
2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488
(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
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119631520
2-(3-chlorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030575
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119649404
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119631303
2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119622835

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 119649746) is 2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNCC1CCCN1C(=O)C(C)Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SXSUJTSMQQHSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-14(18(22)21-11-7-9-16(21)13-20-5)23-17-10-6-8-15(12-17)19(2,3)4/h6,8,10,12,14,16,20H,7,9,11,13H2,1-5H3.
What are the key properties of 2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 318.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119649746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).