1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine

C22H26N2O2 — CID 119108538

IUPAC1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
SMILESC#CCOc1ccccc1CNCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C22H26N2O2/c1-3-13-26-22-10-5-4-7-19(22)16-23-15-18-11-12-24(17-18)20-8-6-9-21(14-20)25-2/h1,4-10,14,18,23H,11-13,15-17H2,2H3
InChIKeyIUMKLBVVCAPFTI-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.32
Rot. Bonds8

About 1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine

1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine (PubChem CID 119108538) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
PubChem CID119108538
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
SMILESC#CCOc1ccccc1CNCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C22H26N2O2/c1-3-13-26-22-10-5-4-7-19(22)16-23-15-18-11-12-24(17-18)20-8-6-9-21(14-20)25-2/h1,4-10,14,18,23H,11-13,15-17H2,2H3
InChIKeyIUMKLBVVCAPFTI-UHFFFAOYSA-N
XLogP3.32
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
The IUPAC name of 1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine (CID 119108538) is 1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine is C#CCOc1ccccc1CNCC1CCN(c2cccc(OC)c2)C1.
What is the InChIKey of 1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
The InChIKey is IUMKLBVVCAPFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-13-26-22-10-5-4-7-19(22)16-23-15-18-11-12-24(17-18)20-8-6-9-21(14-20)25-2/h1,4-10,14,18,23H,11-13,15-17H2,2H3.
What are the key properties of 1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine has a molecular weight of 350.46 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine is sourced from PubChem (CID 119108538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).