1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine

C17H25NO2S — CID 64988849

IUPAC1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine
SMILESCCC(CC1CC1)NCc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C17H25NO2S/c1-3-14(8-12-4-5-12)18-11-13-9-15-16(10-17(13)21-2)20-7-6-19-15/h9-10,12,14,18H,3-8,11H2,1-2H3
InChIKeyWXCZLYOZRKTMNL-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.85
Rot. Bonds7

About 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine

1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine (PubChem CID 64988849) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine
PubChem CID64988849
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine
SMILESCCC(CC1CC1)NCc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C17H25NO2S/c1-3-14(8-12-4-5-12)18-11-13-9-15-16(10-17(13)21-2)20-7-6-19-15/h9-10,12,14,18H,3-8,11H2,1-2H3
InChIKeyWXCZLYOZRKTMNL-UHFFFAOYSA-N
XLogP3.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 104980856
1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 64988538
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine
CID 64988294
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 64988447
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479
3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentan-1-amine
CID 114544005
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine
CID 115673759
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
1-(2,2-dimethylcyclopropyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 103699453
(2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid
CID 120511015

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine?
The IUPAC name of 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine (CID 64988849) is 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine.
What is the SMILES notation for 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine?
The canonical SMILES for 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine is CCC(CC1CC1)NCc1cc2c(cc1SC)OCCO2.
What is the InChIKey of 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine?
The InChIKey is WXCZLYOZRKTMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-14(8-12-4-5-12)18-11-13-9-15-16(10-17(13)21-2)20-7-6-19-15/h9-10,12,14,18H,3-8,11H2,1-2H3.
What are the key properties of 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine?
1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine has a molecular weight of 307.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine is sourced from PubChem (CID 64988849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).