4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol

C13H17NO2 — CID 106225205

IUPAC4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol
SMILESC#CC(CC)NC(C)c1ccc(O)cc1O
InChIInChI=1S/C13H17NO2/c1-4-10(5-2)14-9(3)12-7-6-11(15)8-13(12)16/h1,6-10,14-16H,5H2,2-3H3
InChIKeyILQUORFOVVBDDT-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.16
Rot. Bonds4

About 4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol

4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol (PubChem CID 106225205) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol
PubChem CID106225205
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol
SMILESC#CC(CC)NC(C)c1ccc(O)cc1O
InChIInChI=1S/C13H17NO2/c1-4-10(5-2)14-9(3)12-7-6-11(15)8-13(12)16/h1,6-10,14-16H,5H2,2-3H3
InChIKeyILQUORFOVVBDDT-UHFFFAOYSA-N
XLogP2.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol
CID 106227266
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine
CID 114160593
N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine
CID 114160570
N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
CID 104865346
3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol
CID 107715435
4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol
CID 61245954
4-(1-hydrazinylethyl)benzene-1,3-diol
CID 53402211
2-[1-(2,4-dihydroxyphenyl)ethylamino]propanamide
CID 43545402
4-[1-(dicyclopropylmethylamino)ethyl]benzene-1,3-diol
CID 43204126
2-[1-(pent-1-yn-3-ylamino)propyl]phenol
CID 106225526
4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol
CID 54963661

Frequently Asked Questions

What is the IUPAC name of 4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol (CID 106225205) is 4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol is C#CC(CC)NC(C)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol?
The InChIKey is ILQUORFOVVBDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-10(5-2)14-9(3)12-7-6-11(15)8-13(12)16/h1,6-10,14-16H,5H2,2-3H3.
What are the key properties of 4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol?
4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol has a molecular weight of 219.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 106225205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).