2-[1-(pent-1-yn-3-ylamino)propyl]phenol

C14H19NO — CID 106225526

IUPAC2-[1-(pent-1-yn-3-ylamino)propyl]phenol
SMILESC#CC(CC)NC(CC)c1ccccc1O
InChIInChI=1S/C14H19NO/c1-4-11(5-2)15-13(6-3)12-9-7-8-10-14(12)16/h1,7-11,13,15-16H,5-6H2,2-3H3
InChIKeyOHASJUJGHWKCHP-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.84
Rot. Bonds5

About 2-[1-(pent-1-yn-3-ylamino)propyl]phenol

2-[1-(pent-1-yn-3-ylamino)propyl]phenol (PubChem CID 106225526) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-[1-(pent-1-yn-3-ylamino)propyl]phenol.

Molecular Properties

Compound Name2-[1-(pent-1-yn-3-ylamino)propyl]phenol
PubChem CID106225526
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-[1-(pent-1-yn-3-ylamino)propyl]phenol
SMILESC#CC(CC)NC(CC)c1ccccc1O
InChIInChI=1S/C14H19NO/c1-4-11(5-2)15-13(6-3)12-9-7-8-10-14(12)16/h1,7-11,13,15-16H,5-6H2,2-3H3
InChIKeyOHASJUJGHWKCHP-UHFFFAOYSA-N
XLogP2.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
CID 104865346
2-[1-[1-(2-bromophenyl)ethylamino]propyl]phenol
CID 43680009
2-[1-[[(2R)-1-hydroxypropan-2-yl]amino]propyl]phenol
CID 114983222
2-[1-(methylamino)propyl]phenol
CID 12862798
2-[1-[[(1R)-1-(2-chlorophenyl)ethyl]amino]propyl]phenol
CID 81377530
2-[1-(1-phenylethylamino)propyl]phenol
CID 43189917
2-[1-(2-hydroxyphenyl)propylamino]propanamide
CID 43545377
2-[1-(1-methoxypropan-2-ylamino)propyl]phenol
CID 43191890
2-[1-(1-pyrrolidin-1-ylpropan-2-ylamino)propyl]phenol
CID 61471961
2-[1-(methoxyamino)propyl]phenol
CID 82706320
N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine
CID 106224494
2-[1-(heptan-2-ylamino)propyl]phenol
CID 43572696

Frequently Asked Questions

What is the IUPAC name of 2-[1-(pent-1-yn-3-ylamino)propyl]phenol?
The IUPAC name of 2-[1-(pent-1-yn-3-ylamino)propyl]phenol (CID 106225526) is 2-[1-(pent-1-yn-3-ylamino)propyl]phenol.
What is the SMILES notation for 2-[1-(pent-1-yn-3-ylamino)propyl]phenol?
The canonical SMILES for 2-[1-(pent-1-yn-3-ylamino)propyl]phenol is C#CC(CC)NC(CC)c1ccccc1O.
What is the InChIKey of 2-[1-(pent-1-yn-3-ylamino)propyl]phenol?
The InChIKey is OHASJUJGHWKCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-11(5-2)15-13(6-3)12-9-7-8-10-14(12)16/h1,7-11,13,15-16H,5-6H2,2-3H3.
What are the key properties of 2-[1-(pent-1-yn-3-ylamino)propyl]phenol?
2-[1-(pent-1-yn-3-ylamino)propyl]phenol has a molecular weight of 217.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pent-1-yn-3-ylamino)propyl]phenol is sourced from PubChem (CID 106225526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).