[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone

C18H24N2O — CID 104691238

IUPAC[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C18H24N2O/c1-2-17-11-4-3-5-13-20(17)18(21)16-10-6-8-15(14-16)9-7-12-19/h6,8,10,14,17H,2-5,11-13,19H2,1H3
InChIKeyDCYQXJBSIRNDPK-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.79
Rot. Bonds2

About [3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone

[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone (PubChem CID 104691238) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
PubChem CID104691238
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C18H24N2O/c1-2-17-11-4-3-5-13-20(17)18(21)16-10-6-8-15(14-16)9-7-12-19/h6,8,10,14,17H,2-5,11-13,19H2,1H3
InChIKeyDCYQXJBSIRNDPK-UHFFFAOYSA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.79
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

[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889274
(3-aminophenyl)-(2-ethylazepan-1-yl)methanone;hydrochloride
CID 119793415
1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide
CID 60822366
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-ethylazepan-1-yl)methanone
CID 104691240
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636809
(3-aminophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60973373
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[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]-(2-ethylazepan-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone (CID 104691238) is [3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone is CCC1CCCCCN1C(=O)c1cccc(C#CCN)c1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone?
The InChIKey is DCYQXJBSIRNDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-2-17-11-4-3-5-13-20(17)18(21)16-10-6-8-15(14-16)9-7-12-19/h6,8,10,14,17H,2-5,11-13,19H2,1H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone has a molecular weight of 284.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone is sourced from PubChem (CID 104691238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).