1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one

C19H30N2O2 — CID 119651574

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
SMILESCNCC1CCCN1C(=O)C(C)Oc1cc(C(C)C)ccc1C
InChIInChI=1S/C19H30N2O2/c1-13(2)16-9-8-14(3)18(11-16)23-15(4)19(22)21-10-6-7-17(21)12-20-5/h8-9,11,13,15,17,20H,6-7,10,12H2,1-5H3
InChIKeyCERJQBXINQEFEH-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.10
Rot. Bonds6

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one (PubChem CID 119651574) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
PubChem CID119651574
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
SMILESCNCC1CCCN1C(=O)C(C)Oc1cc(C(C)C)ccc1C
InChIInChI=1S/C19H30N2O2/c1-13(2)16-9-8-14(3)18(11-16)23-15(4)19(22)21-10-6-7-17(21)12-20-5/h8-9,11,13,15,17,20H,6-7,10,12H2,1-5H3
InChIKeyCERJQBXINQEFEH-UHFFFAOYSA-N
XLogP3.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 119634031
(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124685117
2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650053
2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649746
2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649470
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63249461
1-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 60559753
2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119178706
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119631520
(3-methoxy-4-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484301
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119412814

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one (CID 119651574) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one is CNCC1CCCN1C(=O)C(C)Oc1cc(C(C)C)ccc1C.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one?
The InChIKey is CERJQBXINQEFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-13(2)16-9-8-14(3)18(11-16)23-15(4)19(22)21-10-6-7-17(21)12-20-5/h8-9,11,13,15,17,20H,6-7,10,12H2,1-5H3.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 119651574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).