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

C17H22N2O — CID 65311065

IUPAC[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1ccc(C#CCN)cc1C(=O)N1CCCC(C)C1
InChIInChI=1S/C17H22N2O/c1-13-5-4-10-19(12-13)17(20)16-11-15(6-3-9-18)8-7-14(16)2/h7-8,11,13H,4-5,9-10,12,18H2,1-2H3
InChIKeySXZIFDPWHLGYQS-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.18
Rot. Bonds1

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

[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 65311065) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID65311065
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1ccc(C#CCN)cc1C(=O)N1CCCC(C)C1
InChIInChI=1S/C17H22N2O/c1-13-5-4-10-19(12-13)17(20)16-11-15(6-3-9-18)8-7-14(16)2/h7-8,11,13H,4-5,9-10,12,18H2,1-2H3
InChIKeySXZIFDPWHLGYQS-UHFFFAOYSA-N
XLogP2.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
CID 65311058
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 65310292
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 79158740
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 65309933
(3-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65310706
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(2,4-dimethylpiperidin-1-yl)methanone
CID 65310492
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 114680685
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 65311391
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 65310484
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
CID 81295346

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone (CID 65311065) is [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone is Cc1ccc(C#CCN)cc1C(=O)N1CCCC(C)C1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is SXZIFDPWHLGYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-13-5-4-10-19(12-13)17(20)16-11-15(6-3-9-18)8-7-14(16)2/h7-8,11,13H,4-5,9-10,12,18H2,1-2H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone?
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 270.38 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 65311065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).