2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol

C16H22N2O — CID 57060711

IUPAC2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol
SMILESCCCCC1CC=CN=C1Nc1ccc(C)cc1O
InChIInChI=1S/C16H22N2O/c1-3-4-6-13-7-5-10-17-16(13)18-14-9-8-12(2)11-15(14)19/h5,8-11,13,19H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyQIEDHQKNEHBCBU-UHFFFAOYSA-N
MW258.37 g/mol
LogP4.23
Rot. Bonds4

About 2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol

2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol (PubChem CID 57060711) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol.

Molecular Properties

Compound Name2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol
PubChem CID57060711
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol
SMILESCCCCC1CC=CN=C1Nc1ccc(C)cc1O
InChIInChI=1S/C16H22N2O/c1-3-4-6-13-7-5-10-17-16(13)18-14-9-8-12(2)11-15(14)19/h5,8-11,13,19H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyQIEDHQKNEHBCBU-UHFFFAOYSA-N
XLogP4.23
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol?
The IUPAC name of 2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol (CID 57060711) is 2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol.
What is the SMILES notation for 2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol?
The canonical SMILES for 2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol is CCCCC1CC=CN=C1Nc1ccc(C)cc1O.
What is the InChIKey of 2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol?
The InChIKey is QIEDHQKNEHBCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-4-6-13-7-5-10-17-16(13)18-14-9-8-12(2)11-15(14)19/h5,8-11,13,19H,3-4,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol?
2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol has a molecular weight of 258.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-3,4-dihydropyridin-2-yl)amino]-5-methylphenol is sourced from PubChem (CID 57060711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).