[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone

C15H18N2O2 — CID 81476214

IUPAC[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(C(=O)N2CCOCC2)cc1C#CCN
InChIInChI=1S/C15H18N2O2/c1-12-4-5-14(11-13(12)3-2-6-16)15(18)17-7-9-19-10-8-17/h4-5,11H,6-10,16H2,1H3
InChIKeyFDGXLNORZUBKAJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.78
Rot. Bonds1

About [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone

[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone (PubChem CID 81476214) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone
PubChem CID81476214
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(C(=O)N2CCOCC2)cc1C#CCN
InChIInChI=1S/C15H18N2O2/c1-12-4-5-14(11-13(12)3-2-6-16)15(18)17-7-9-19-10-8-17/h4-5,11H,6-10,16H2,1H3
InChIKeyFDGXLNORZUBKAJ-UHFFFAOYSA-N
XLogP0.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.78
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

[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
3-(3-aminoprop-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide
CID 83023741
4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one
CID 81460455
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 81459935
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2,5-dimethylpiperidin-1-yl)methanone
CID 81458683
[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62966780
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 81460594
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 81460197
(3,4-dimethylphenyl)-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone
CID 110365079
(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55151996
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone (CID 81476214) is [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone is Cc1ccc(C(=O)N2CCOCC2)cc1C#CCN.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone?
The InChIKey is FDGXLNORZUBKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-12-4-5-14(11-13(12)3-2-6-16)15(18)17-7-9-19-10-8-17/h4-5,11H,6-10,16H2,1H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone?
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone has a molecular weight of 258.32 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 81476214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).