[2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol

C17H25N3O — CID 172549104

IUPAC[2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol
SMILESNCCCCC#Cc1ccc(N2CCNCC2)cc1CO
InChIInChI=1S/C17H25N3O/c18-8-4-2-1-3-5-15-6-7-17(13-16(15)14-21)20-11-9-19-10-12-20/h6-7,13,19,21H,1-2,4,8-12,14,18H2
InChIKeyDEOHRWBNAFKOJL-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.07
Rot. Bonds5

About [2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol

[2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol (PubChem CID 172549104) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is [2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol.

Molecular Properties

Compound Name[2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol
PubChem CID172549104
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name[2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol
SMILESNCCCCC#Cc1ccc(N2CCNCC2)cc1CO
InChIInChI=1S/C17H25N3O/c18-8-4-2-1-3-5-15-6-7-17(13-16(15)14-21)20-11-9-19-10-12-20/h6-7,13,19,21H,1-2,4,8-12,14,18H2
InChIKeyDEOHRWBNAFKOJL-UHFFFAOYSA-N
XLogP1.07
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid
CID 172548766
(2-methyl-5-piperazin-1-ylphenyl)methanol
CID 84779190
2-(hydroxymethyl)-5-piperazin-1-ylphenol
CID 84780243
(2-chloro-4-piperazin-1-ylphenyl)methanamine
CID 62945857
(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
CID 174928802
1-(3,4-difluorophenyl)piperazine
CID 2783122
4-(4-piperazin-1-ylphenyl)but-3-ynamide
CID 170473841
[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
CID 170465951
(3-piperazin-1-ylphenyl)methanamine
CID 83775094
1-[4-[4-(5-aminopent-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
CID 176728019
2-methyl-5-piperazin-1-ylbenzonitrile
CID 84670211
[2-amino-5-(4-methylpiperazin-1-yl)phenyl]methanol
CID 59473921

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol?
The IUPAC name of [2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol (CID 172549104) is [2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol.
What is the SMILES notation for [2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol?
The canonical SMILES for [2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol is NCCCCC#Cc1ccc(N2CCNCC2)cc1CO.
What is the InChIKey of [2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol?
The InChIKey is DEOHRWBNAFKOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c18-8-4-2-1-3-5-15-6-7-17(13-16(15)14-21)20-11-9-19-10-12-20/h6-7,13,19,21H,1-2,4,8-12,14,18H2.
What are the key properties of [2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol?
[2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol has a molecular weight of 287.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol is sourced from PubChem (CID 172549104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).