[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

C17H22N2O2 — CID 65310292

IUPAC[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cc(C#CCN)ccc2C)C1
InChIInChI=1S/C17H22N2O2/c1-13-5-6-14(4-3-8-18)10-16(13)17(20)19-9-7-15(11-19)12-21-2/h5-6,10,15H,7-9,11-12,18H2,1-2H3
InChIKeyKFNVRMIGYYZBFU-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.41
Rot. Bonds3

About [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 65310292) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID65310292
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cc(C#CCN)ccc2C)C1
InChIInChI=1S/C17H22N2O2/c1-13-5-6-14(4-3-8-18)10-16(13)17(20)19-9-7-15(11-19)12-21-2/h5-6,10,15H,7-9,11-12,18H2,1-2H3
InChIKeyKFNVRMIGYYZBFU-UHFFFAOYSA-N
XLogP1.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 65311065
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 114680685
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799388
(3-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65310706
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 65309933
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537066
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(2,4-dimethylpiperidin-1-yl)methanone
CID 65310492
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
CID 103429118
(5-amino-2-methylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113416759
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 65310484
(2-amino-4-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 115413350
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 65310292) is [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2cc(C#CCN)ccc2C)C1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KFNVRMIGYYZBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13-5-6-14(4-3-8-18)10-16(13)17(20)19-9-7-15(11-19)12-21-2/h5-6,10,15H,7-9,11-12,18H2,1-2H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 286.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 65310292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).