4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride

C10H12ClNO2 — CID 71386289

IUPAC4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride
SMILESCl.Nc1ccc(OCC#CCO)cc1
InChIInChI=1S/C10H11NO2.ClH/c11-9-3-5-10(6-4-9)13-8-2-1-7-12;/h3-6,12H,7-8,11H2;1H
InChIKeyJMNSXBWQAHJKAE-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.07
Rot. Bonds2

About 4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride

4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride (PubChem CID 71386289) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride.

Molecular Properties

Compound Name4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride
PubChem CID71386289
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride
SMILESCl.Nc1ccc(OCC#CCO)cc1
InChIInChI=1S/C10H11NO2.ClH/c11-9-3-5-10(6-4-9)13-8-2-1-7-12;/h3-6,12H,7-8,11H2;1H
InChIKeyJMNSXBWQAHJKAE-UHFFFAOYSA-N
XLogP1.07
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate
CID 59613883
3-(4-aminophenyl)prop-2-yn-1-ol
CID 23345652
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol
CID 23326342
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
1,4-bis(3-bromoprop-2-ynoxy)benzene
CID 14207055
3-(4-aminophenoxy)-2-hydroxypropanoic acid
CID 166746246
4-[(E)-4-(4-aminophenoxy)but-2-enoxy]aniline
CID 23321989
4-[4-[4-[2-(4-aminophenoxy)ethoxy]phenyl]phenyl]aniline
CID 145159211
4-(4-chlorobut-2-ynoxy)benzamide
CID 53406819
sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate
CID 161365919
1-(4-iodobut-2-ynoxy)-4-methylbenzene
CID 19849495

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride?
The IUPAC name of 4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride (CID 71386289) is 4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride.
What is the SMILES notation for 4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride?
The canonical SMILES for 4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride is Cl.Nc1ccc(OCC#CCO)cc1.
What is the InChIKey of 4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride?
The InChIKey is JMNSXBWQAHJKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.ClH/c11-9-3-5-10(6-4-9)13-8-2-1-7-12;/h3-6,12H,7-8,11H2;1H.
What are the key properties of 4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride?
4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride has a molecular weight of 213.66 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride is sourced from PubChem (CID 71386289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).