2-[4-(methylamino)but-1-ynyl]phenol

C11H13NO — CID 170463739

IUPAC2-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1ccccc1O
InChIInChI=1S/C11H13NO/c1-12-9-5-4-7-10-6-2-3-8-11(10)13/h2-3,6,8,12-13H,5,9H2,1H3
InChIKeyLYUWDVKIENRODO-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.35
Rot. Bonds2

About 2-[4-(methylamino)but-1-ynyl]phenol

2-[4-(methylamino)but-1-ynyl]phenol (PubChem CID 170463739) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-[4-(methylamino)but-1-ynyl]phenol.

Molecular Properties

Compound Name2-[4-(methylamino)but-1-ynyl]phenol
PubChem CID170463739
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1ccccc1O
InChIInChI=1S/C11H13NO/c1-12-9-5-4-7-10-6-2-3-8-11(10)13/h2-3,6,8,12-13H,5,9H2,1H3
InChIKeyLYUWDVKIENRODO-UHFFFAOYSA-N
XLogP1.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
4-amino-2-[4-(methylamino)but-1-ynyl]phenol
CID 170464058
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide
CID 170464293
2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464151
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
CID 170464779
2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid
CID 170465448
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine
CID 170465040
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
2-[2-(2-hydroxyphenyl)ethynyl]phenol
CID 10560378

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)but-1-ynyl]phenol?
The IUPAC name of 2-[4-(methylamino)but-1-ynyl]phenol (CID 170463739) is 2-[4-(methylamino)but-1-ynyl]phenol.
What is the SMILES notation for 2-[4-(methylamino)but-1-ynyl]phenol?
The canonical SMILES for 2-[4-(methylamino)but-1-ynyl]phenol is CNCCC#Cc1ccccc1O.
What is the InChIKey of 2-[4-(methylamino)but-1-ynyl]phenol?
The InChIKey is LYUWDVKIENRODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-12-9-5-4-7-10-6-2-3-8-11(10)13/h2-3,6,8,12-13H,5,9H2,1H3.
What are the key properties of 2-[4-(methylamino)but-1-ynyl]phenol?
2-[4-(methylamino)but-1-ynyl]phenol has a molecular weight of 175.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)but-1-ynyl]phenol is sourced from PubChem (CID 170463739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).