4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol

C18H21NO2 — CID 81140231

IUPAC4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol
SMILESCc1cc(O)ccc1NC1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C18H21NO2/c1-12-10-13(20)8-9-15(12)19-16-11-18(2,3)21-17-7-5-4-6-14(16)17/h4-10,16,19-20H,11H2,1-3H3
InChIKeyQMVPTHVBDZOIGS-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.41
Rot. Bonds2

About 4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol

4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol (PubChem CID 81140231) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol
PubChem CID81140231
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol
SMILESCc1cc(O)ccc1NC1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C18H21NO2/c1-12-10-13(20)8-9-15(12)19-16-11-18(2,3)21-17-7-5-4-6-14(16)17/h4-10,16,19-20H,11H2,1-3H3
InChIKeyQMVPTHVBDZOIGS-UHFFFAOYSA-N
XLogP4.41
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol?
The IUPAC name of 4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol (CID 81140231) is 4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol.
What is the SMILES notation for 4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol?
The canonical SMILES for 4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol is Cc1cc(O)ccc1NC1CC(C)(C)Oc2ccccc21.
What is the InChIKey of 4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol?
The InChIKey is QMVPTHVBDZOIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-10-13(20)8-9-15(12)19-16-11-18(2,3)21-17-7-5-4-6-14(16)17/h4-10,16,19-20H,11H2,1-3H3.
What are the key properties of 4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol?
4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol has a molecular weight of 283.37 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol is sourced from PubChem (CID 81140231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).