1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol

C16H26N2O2 — CID 103355454

IUPAC1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol
SMILESCCC(N)C(c1ccc(OC)cc1)N1CCC(C)(O)C1
InChIInChI=1S/C16H26N2O2/c1-4-14(17)15(18-10-9-16(2,19)11-18)12-5-7-13(20-3)8-6-12/h5-8,14-15,19H,4,9-11,17H2,1-3H3
InChIKeyXHRGVRSPDWZUQM-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.93
Rot. Bonds5

About 1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol

1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol (PubChem CID 103355454) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol
PubChem CID103355454
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol
SMILESCCC(N)C(c1ccc(OC)cc1)N1CCC(C)(O)C1
InChIInChI=1S/C16H26N2O2/c1-4-14(17)15(18-10-9-16(2,19)11-18)12-5-7-13(20-3)8-6-12/h5-8,14-15,19H,4,9-11,17H2,1-3H3
InChIKeyXHRGVRSPDWZUQM-UHFFFAOYSA-N
XLogP1.93
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol (CID 103355454) is 1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol is CCC(N)C(c1ccc(OC)cc1)N1CCC(C)(O)C1.
What is the InChIKey of 1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol?
The InChIKey is XHRGVRSPDWZUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-14(17)15(18-10-9-16(2,19)11-18)12-5-7-13(20-3)8-6-12/h5-8,14-15,19H,4,9-11,17H2,1-3H3.
What are the key properties of 1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol?
1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol has a molecular weight of 278.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-methoxyphenyl)butyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103355454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).