2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine

C18H21NOS — CID 81139369

IUPAC2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine
SMILESCSc1ccc(NC2CC(C)(C)Oc3ccccc32)cc1
InChIInChI=1S/C18H21NOS/c1-18(2)12-16(15-6-4-5-7-17(15)20-18)19-13-8-10-14(21-3)11-9-13/h4-11,16,19H,12H2,1-3H3
InChIKeyKKEXSZPZHAXZQJ-UHFFFAOYSA-N
MW299.44 g/mol
LogP5.12
Rot. Bonds3

About 2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine

2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine (PubChem CID 81139369) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine
PubChem CID81139369
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine
SMILESCSc1ccc(NC2CC(C)(C)Oc3ccccc32)cc1
InChIInChI=1S/C18H21NOS/c1-18(2)12-16(15-6-4-5-7-17(15)20-18)19-13-8-10-14(21-3)11-9-13/h4-11,16,19H,12H2,1-3H3
InChIKeyKKEXSZPZHAXZQJ-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine?
The IUPAC name of 2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine (CID 81139369) is 2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine.
What is the SMILES notation for 2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine?
The canonical SMILES for 2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine is CSc1ccc(NC2CC(C)(C)Oc3ccccc32)cc1.
What is the InChIKey of 2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine?
The InChIKey is KKEXSZPZHAXZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-18(2)12-16(15-6-4-5-7-17(15)20-18)19-13-8-10-14(21-3)11-9-13/h4-11,16,19H,12H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine?
2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine has a molecular weight of 299.44 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 81139369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).