[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone

C17H26N2O3 — CID 118787260

IUPAC[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(C(C)(C)O)C2)cc1OCCN
InChIInChI=1S/C17H26N2O3/c1-12-4-5-13(10-15(12)22-9-7-18)16(20)19-8-6-14(11-19)17(2,3)21/h4-5,10,14,21H,6-9,11,18H2,1-3H3
InChIKeyPMNMKUBSEUTCLK-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.57
Rot. Bonds5

About [3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone

[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118787260) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118787260
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(C(C)(C)O)C2)cc1OCCN
InChIInChI=1S/C17H26N2O3/c1-12-4-5-13(10-15(12)22-9-7-18)16(20)19-8-6-14(11-19)17(2,3)21/h4-5,10,14,21H,6-9,11,18H2,1-3H3
InChIKeyPMNMKUBSEUTCLK-UHFFFAOYSA-N
XLogP1.57
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118785560
[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide
CID 126452301
[3-(3-aminopropoxy)-4-methylphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 118768901
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 114802000
1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one
CID 118772740
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride
CID 172912642
(3-amino-4-methylphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62091781
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 115746621
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115
2-[5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-2-methylphenoxy]acetamide
CID 67168923
(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 99946884
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 55183162

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (CID 118787260) is [3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(C(C)(C)O)C2)cc1OCCN.
What is the InChIKey of [3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PMNMKUBSEUTCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-4-5-13(10-15(12)22-9-7-18)16(20)19-8-6-14(11-19)17(2,3)21/h4-5,10,14,21H,6-9,11,18H2,1-3H3.
What are the key properties of [3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 306.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118787260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).