3-chloro-5-[4-(methylamino)but-1-ynyl]phenol

C11H12ClNO — CID 170463889

IUPAC3-chloro-5-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1cc(O)cc(Cl)c1
InChIInChI=1S/C11H12ClNO/c1-13-5-3-2-4-9-6-10(12)8-11(14)7-9/h6-8,13-14H,3,5H2,1H3
InChIKeyGMVKQDMSGPJSBT-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.01
Rot. Bonds2

About 3-chloro-5-[4-(methylamino)but-1-ynyl]phenol

3-chloro-5-[4-(methylamino)but-1-ynyl]phenol (PubChem CID 170463889) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-chloro-5-[4-(methylamino)but-1-ynyl]phenol.

Molecular Properties

Compound Name3-chloro-5-[4-(methylamino)but-1-ynyl]phenol
PubChem CID170463889
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name3-chloro-5-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1cc(O)cc(Cl)c1
InChIInChI=1S/C11H12ClNO/c1-13-5-3-2-4-9-6-10(12)8-11(14)7-9/h6-8,13-14H,3,5H2,1H3
InChIKeyGMVKQDMSGPJSBT-UHFFFAOYSA-N
XLogP2.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.01
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-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine
CID 170465367
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol
CID 170464242
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
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
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
[4-[4-(methylamino)but-1-ynyl]phenyl]methanol
CID 170463909

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(methylamino)but-1-ynyl]phenol?
The IUPAC name of 3-chloro-5-[4-(methylamino)but-1-ynyl]phenol (CID 170463889) is 3-chloro-5-[4-(methylamino)but-1-ynyl]phenol.
What is the SMILES notation for 3-chloro-5-[4-(methylamino)but-1-ynyl]phenol?
The canonical SMILES for 3-chloro-5-[4-(methylamino)but-1-ynyl]phenol is CNCCC#Cc1cc(O)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-[4-(methylamino)but-1-ynyl]phenol?
The InChIKey is GMVKQDMSGPJSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-13-5-3-2-4-9-6-10(12)8-11(14)7-9/h6-8,13-14H,3,5H2,1H3.
What are the key properties of 3-chloro-5-[4-(methylamino)but-1-ynyl]phenol?
3-chloro-5-[4-(methylamino)but-1-ynyl]phenol has a molecular weight of 209.68 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(methylamino)but-1-ynyl]phenol is sourced from PubChem (CID 170463889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).