[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone

C17H22N2O2 — CID 116636809

IUPAC[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESNCC#Cc1ccc(C(=O)N2CCCCCC2CO)cc1
InChIInChI=1S/C17H22N2O2/c18-11-4-5-14-7-9-15(10-8-14)17(21)19-12-3-1-2-6-16(19)13-20/h7-10,16,20H,1-3,6,11-13,18H2
InChIKeyQKCBUXASIHTKTP-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.37
Rot. Bonds2

About [4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone

[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116636809) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116636809
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESNCC#Cc1ccc(C(=O)N2CCCCCC2CO)cc1
InChIInChI=1S/C17H22N2O2/c18-11-4-5-14-7-9-15(10-8-14)17(21)19-12-3-1-2-6-16(19)13-20/h7-10,16,20H,1-3,6,11-13,18H2
InChIKeyQKCBUXASIHTKTP-UHFFFAOYSA-N
XLogP1.37
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62478726
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 65310484
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 79683546
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409993
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
[1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol
CID 116637178
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 116636276

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116636809) is [4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone is NCC#Cc1ccc(C(=O)N2CCCCCC2CO)cc1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is QKCBUXASIHTKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-11-4-5-14-7-9-15(10-8-14)17(21)19-12-3-1-2-6-16(19)13-20/h7-10,16,20H,1-3,6,11-13,18H2.
What are the key properties of [4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 286.38 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116636809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).