6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine

C14H21NO3S — CID 115721100

IUPAC6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCOc1ccc2c(c1)C(NCCCS(C)=O)CCO2
InChIInChI=1S/C14H21NO3S/c1-17-11-4-5-14-12(10-11)13(6-8-18-14)15-7-3-9-19(2)16/h4-5,10,13,15H,3,6-9H2,1-2H3
InChIKeyFPDSVOHDWXCNKM-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.88
Rot. Bonds6

About 6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine

6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 115721100) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID115721100
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCOc1ccc2c(c1)C(NCCCS(C)=O)CCO2
InChIInChI=1S/C14H21NO3S/c1-17-11-4-5-14-12(10-11)13(6-8-18-14)15-7-3-9-19(2)16/h4-5,10,13,15H,3,6-9H2,1-2H3
InChIKeyFPDSVOHDWXCNKM-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-N-(2-methoxyethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43756306
6-methoxy-N-(4-methylpentyl)-3,4-dihydro-2H-chromen-4-amine
CID 54914211
2-[2-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]ethoxy]ethanol
CID 43771494
N-benzyl-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 12851988
6-methoxy-N-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-amine
CID 103522678
N-butyl-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 82461741
N'-butan-2-yl-N-(6-methoxy-3,4-dihydro-2H-chromen-4-yl)-N'-methylethane-1,2-diamine
CID 103780845
(2R)-1-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]propan-2-ol
CID 113349398
6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 103901426
N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N',N'-dimethylethane-1,2-diamine
CID 126780788
6-methoxy-N-(thian-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 115720011
N-(2-cyclopropylpropyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 115713963

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine (CID 115721100) is 6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine is COc1ccc2c(c1)C(NCCCS(C)=O)CCO2.
What is the InChIKey of 6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is FPDSVOHDWXCNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-17-11-4-5-14-12(10-11)13(6-8-18-14)15-7-3-9-19(2)16/h4-5,10,13,15H,3,6-9H2,1-2H3.
What are the key properties of 6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine?
6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 283.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 115721100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).