[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone

C15H18N2O2 — CID 62966780

IUPAC[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
SMILESNCC#Cc1cccc(C(=O)N2CCCOCC2)c1
InChIInChI=1S/C15H18N2O2/c16-7-2-5-13-4-1-6-14(12-13)15(18)17-8-3-10-19-11-9-17/h1,4,6,12H,3,7-11,16H2
InChIKeyTXWMDARBAGTWCH-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.86
Rot. Bonds1

About [3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone

[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 62966780) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
PubChem CID62966780
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
SMILESNCC#Cc1cccc(C(=O)N2CCCOCC2)c1
InChIInChI=1S/C15H18N2O2/c16-7-2-5-13-4-1-6-14(12-13)15(18)17-8-3-10-19-11-9-17/h1,4,6,12H,3,7-11,16H2
InChIKeyTXWMDARBAGTWCH-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
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-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968355
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407255
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
[3-(morpholine-4-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051623
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228521
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone
CID 81476214
3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
CID 62973302
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968309

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone (CID 62966780) is [3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone is NCC#Cc1cccc(C(=O)N2CCCOCC2)c1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is TXWMDARBAGTWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-7-2-5-13-4-1-6-14(12-13)15(18)17-8-3-10-19-11-9-17/h1,4,6,12H,3,7-11,16H2.
What are the key properties of [3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 258.32 g/mol, XLogP of 0.86, 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)phenyl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62966780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).