5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol

C14H17IN2O — CID 57079228

IUPAC5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol
SMILESCCCC1CC=CN=C1Nc1ccc(I)cc1O
InChIInChI=1S/C14H17IN2O/c1-2-4-10-5-3-8-16-14(10)17-12-7-6-11(15)9-13(12)18/h3,6-10,18H,2,4-5H2,1H3,(H,16,17)
InChIKeyPQIVYEMVDBCRHC-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.14
Rot. Bonds3

About 5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol

5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol (PubChem CID 57079228) has the molecular formula C14H17IN2O and a molecular weight of 356.21 g/mol. Its IUPAC name is 5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol.

Molecular Properties

Compound Name5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol
PubChem CID57079228
Molecular FormulaC14H17IN2O
Molecular Weight356.21 g/mol
Exact Mass356.04
IUPAC Name5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol
SMILESCCCC1CC=CN=C1Nc1ccc(I)cc1O
InChIInChI=1S/C14H17IN2O/c1-2-4-10-5-3-8-16-14(10)17-12-7-6-11(15)9-13(12)18/h3,6-10,18H,2,4-5H2,1H3,(H,16,17)
InChIKeyPQIVYEMVDBCRHC-UHFFFAOYSA-N
XLogP4.14
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol?
The IUPAC name of 5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol (CID 57079228) is 5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol.
What is the SMILES notation for 5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol?
The canonical SMILES for 5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol is CCCC1CC=CN=C1Nc1ccc(I)cc1O.
What is the InChIKey of 5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol?
The InChIKey is PQIVYEMVDBCRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O/c1-2-4-10-5-3-8-16-14(10)17-12-7-6-11(15)9-13(12)18/h3,6-10,18H,2,4-5H2,1H3,(H,16,17).
What are the key properties of 5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol?
5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol has a molecular weight of 356.21 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]phenol is sourced from PubChem (CID 57079228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).