4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol

C18H19NO — CID 106224824

IUPAC4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol
SMILESC#CC(CC)NC(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C18H19NO/c1-3-16(4-2)19-18(14-8-6-5-7-9-14)15-10-12-17(20)13-11-15/h1,5-13,16,18-20H,4H2,2H3
InChIKeyBIDRHTMAHQMEPK-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.48
Rot. Bonds5

About 4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol

4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol (PubChem CID 106224824) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol.

Molecular Properties

Compound Name4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol
PubChem CID106224824
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol
SMILESC#CC(CC)NC(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C18H19NO/c1-3-16(4-2)19-18(14-8-6-5-7-9-14)15-10-12-17(20)13-11-15/h1,5-13,16,18-20H,4H2,2H3
InChIKeyBIDRHTMAHQMEPK-UHFFFAOYSA-N
XLogP3.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol?
The IUPAC name of 4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol (CID 106224824) is 4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol.
What is the SMILES notation for 4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol?
The canonical SMILES for 4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol is C#CC(CC)NC(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol?
The InChIKey is BIDRHTMAHQMEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-3-16(4-2)19-18(14-8-6-5-7-9-14)15-10-12-17(20)13-11-15/h1,5-13,16,18-20H,4H2,2H3.
What are the key properties of 4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol?
4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol has a molecular weight of 265.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol is sourced from PubChem (CID 106224824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).