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

C18H28N2O3 — CID 118785560

Data last refreshed: (MolForge compound catalog, from PubChem)

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'}

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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).

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