4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol

C11H13NO2 — CID 170463882

IUPAC4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
SMILESCNCCC#Cc1ccc(O)cc1O
InChIInChI=1S/C11H13NO2/c1-12-7-3-2-4-9-5-6-10(13)8-11(9)14/h5-6,8,12-14H,3,7H2,1H3
InChIKeyGYKODGHEVPOKQO-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.06
Rot. Bonds2

About 4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol

4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol (PubChem CID 170463882) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
PubChem CID170463882
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
SMILESCNCCC#Cc1ccc(O)cc1O
InChIInChI=1S/C11H13NO2/c1-12-7-3-2-4-9-5-6-10(13)8-11(9)14/h5-6,8,12-14H,3,7H2,1H3
InChIKeyGYKODGHEVPOKQO-UHFFFAOYSA-N
XLogP1.06
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(methylamino)but-1-ynyl]phenol
CID 170463739
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
4-amino-2-[4-(methylamino)but-1-ynyl]phenol
CID 170464058
2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464816
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
CID 170464779
3-chloro-5-[4-(methylamino)but-1-ynyl]phenol
CID 170463889
3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol
CID 170464242
2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464240
2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464238
4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170463823
[3-[4-(methylamino)but-1-ynyl]thiophen-2-yl]methanol
CID 170463735

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol?
The IUPAC name of 4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol (CID 170463882) is 4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol is CNCCC#Cc1ccc(O)cc1O.
What is the InChIKey of 4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol?
The InChIKey is GYKODGHEVPOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-7-3-2-4-9-5-6-10(13)8-11(9)14/h5-6,8,12-14H,3,7H2,1H3.
What are the key properties of 4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol?
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol has a molecular weight of 191.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol is sourced from PubChem (CID 170463882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).