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

C18H28N2O3 — CID 118785560

IUPAC[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(C(C)(C)O)C2)cc1OCCCN
InChIInChI=1S/C18H28N2O3/c1-13-5-6-14(11-16(13)23-10-4-8-19)17(21)20-9-7-15(12-20)18(2,3)22/h5-6,11,15,22H,4,7-10,12,19H2,1-3H3
InChIKeyYHIBAKZLSADRPW-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.96
Rot. Bonds6

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

[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118785560) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is [3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118785560
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(C(C)(C)O)C2)cc1OCCCN
InChIInChI=1S/C18H28N2O3/c1-13-5-6-14(11-16(13)23-10-4-8-19)17(21)20-9-7-15(12-20)18(2,3)22/h5-6,11,15,22H,4,7-10,12,19H2,1-3H3
InChIKeyYHIBAKZLSADRPW-UHFFFAOYSA-N
XLogP1.96
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118787260
[3-(3-aminopropoxy)-4-methylphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 118768901
[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide
CID 126452301
1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one
CID 118772740
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 114802000
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119662913
(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
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
[(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-(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

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (CID 118785560) is [3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(C(C)(C)O)C2)cc1OCCCN.
What is the InChIKey of [3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is YHIBAKZLSADRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-5-6-14(11-16(13)23-10-4-8-19)17(21)20-9-7-15(12-20)18(2,3)22/h5-6,11,15,22H,4,7-10,12,19H2,1-3H3.
What are the key properties of [3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 320.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118785560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).