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

C18H24N2O — CID 65281832

IUPAC[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(C#CCN)cc2)CC1
InChIInChI=1S/C18H24N2O/c1-18(2)10-4-13-20(14-11-18)17(21)16-8-6-15(7-9-16)5-3-12-19/h6-9H,4,10-14,19H2,1-2H3
InChIKeyXGEXTKNPQQTLRZ-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.65
Rot. Bonds1

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

[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 65281832) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
PubChem CID65281832
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(C#CCN)cc2)CC1
InChIInChI=1S/C18H24N2O/c1-18(2)10-4-13-20(14-11-18)17(21)16-8-6-15(7-9-16)5-3-12-19/h6-9H,4,10-14,19H2,1-2H3
InChIKeyXGEXTKNPQQTLRZ-UHFFFAOYSA-N
XLogP2.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.65
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

[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407258
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930685
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930858
[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407255
[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 60822516
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone
CID 107524532
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 65309933
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964038
[4-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968290
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62478726
(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 103222128

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone (CID 65281832) is [4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2ccc(C#CCN)cc2)CC1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is XGEXTKNPQQTLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-18(2)10-4-13-20(14-11-18)17(21)16-8-6-15(7-9-16)5-3-12-19/h6-9H,4,10-14,19H2,1-2H3.
What are the key properties of [4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone?
[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 284.40 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 65281832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).