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

C11H14N2O — CID 170464058

IUPAC4-amino-2-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1cc(N)ccc1O
InChIInChI=1S/C11H14N2O/c1-13-7-3-2-4-9-8-10(12)5-6-11(9)14/h5-6,8,13-14H,3,7,12H2,1H3
InChIKeyCXACQFXJQMWINO-UHFFFAOYSA-N
MW190.25 g/mol
LogP0.94
Rot. Bonds2

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

4-amino-2-[4-(methylamino)but-1-ynyl]phenol (PubChem CID 170464058) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 4-amino-2-[4-(methylamino)but-1-ynyl]phenol.

Molecular Properties

Compound Name4-amino-2-[4-(methylamino)but-1-ynyl]phenol
PubChem CID170464058
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name4-amino-2-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1cc(N)ccc1O
InChIInChI=1S/C11H14N2O/c1-13-7-3-2-4-9-8-10(12)5-6-11(9)14/h5-6,8,13-14H,3,7,12H2,1H3
InChIKeyCXACQFXJQMWINO-UHFFFAOYSA-N
XLogP0.94
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
CID 170464779
3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
CID 170464665
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
6-[4-(methylamino)but-1-ynyl]naphthalen-2-amine
CID 170465057
2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464816
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine
CID 170464082
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
CID 170463812
2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464240
2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide
CID 170464293

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-(methylamino)but-1-ynyl]phenol?
The IUPAC name of 4-amino-2-[4-(methylamino)but-1-ynyl]phenol (CID 170464058) is 4-amino-2-[4-(methylamino)but-1-ynyl]phenol.
What is the SMILES notation for 4-amino-2-[4-(methylamino)but-1-ynyl]phenol?
The canonical SMILES for 4-amino-2-[4-(methylamino)but-1-ynyl]phenol is CNCCC#Cc1cc(N)ccc1O.
What is the InChIKey of 4-amino-2-[4-(methylamino)but-1-ynyl]phenol?
The InChIKey is CXACQFXJQMWINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-13-7-3-2-4-9-8-10(12)5-6-11(9)14/h5-6,8,13-14H,3,7,12H2,1H3.
What are the key properties of 4-amino-2-[4-(methylamino)but-1-ynyl]phenol?
4-amino-2-[4-(methylamino)but-1-ynyl]phenol has a molecular weight of 190.25 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-(methylamino)but-1-ynyl]phenol is sourced from PubChem (CID 170464058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).