[1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol

C17H24N2O — CID 116637178

IUPAC[1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol
SMILESNCC#Cc1ccc(CN2CCCCCC2CO)cc1
InChIInChI=1S/C17H24N2O/c18-11-4-5-15-7-9-16(10-8-15)13-19-12-3-1-2-6-17(19)14-20/h7-10,17,20H,1-3,6,11-14,18H2
InChIKeyYKBTYGOQXPBUIU-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.73
Rot. Bonds3

About [1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol

[1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol (PubChem CID 116637178) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is [1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol
PubChem CID116637178
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name[1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol
SMILESNCC#Cc1ccc(CN2CCCCCC2CO)cc1
InChIInChI=1S/C17H24N2O/c18-11-4-5-15-7-9-16(10-8-15)13-19-12-3-1-2-6-17(19)14-20/h7-10,17,20H,1-3,6,11-14,18H2
InChIKeyYKBTYGOQXPBUIU-UHFFFAOYSA-N
XLogP1.73
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.73
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

4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969684
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636809
3-[1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62467633
3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 104691411
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
CID 116637584
2-amino-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenol
CID 61406900
N'-hydroxy-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 61406545
3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710004
[(2R)-1-[3-(4-chlorophenyl)prop-2-ynyl]pyrrolidin-2-yl]methanol
CID 111825476
[1-[(4-phenylmethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 23961585
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methanol
CID 83794056

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol (CID 116637178) is [1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol is NCC#Cc1ccc(CN2CCCCCC2CO)cc1.
What is the InChIKey of [1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol?
The InChIKey is YKBTYGOQXPBUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c18-11-4-5-15-7-9-16(10-8-15)13-19-12-3-1-2-6-17(19)14-20/h7-10,17,20H,1-3,6,11-14,18H2.
What are the key properties of [1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol?
[1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol has a molecular weight of 272.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).