N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine

C12H25NOS2 — CID 114856760

IUPACN-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine
SMILESCCNC(CCCOC)C1SCCSC1C
InChIInChI=1S/C12H25NOS2/c1-4-13-11(6-5-7-14-3)12-10(2)15-8-9-16-12/h10-13H,4-9H2,1-3H3
InChIKeyPFKWTTXRKLCERK-UHFFFAOYSA-N
MW263.47 g/mol
LogP2.63
Rot. Bonds7

About N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine

N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine (PubChem CID 114856760) has the molecular formula C12H25NOS2 and a molecular weight of 263.47 g/mol. Its IUPAC name is N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine
PubChem CID114856760
Molecular FormulaC12H25NOS2
Molecular Weight263.47 g/mol
Exact Mass263.14
IUPAC NameN-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine
SMILESCCNC(CCCOC)C1SCCSC1C
InChIInChI=1S/C12H25NOS2/c1-4-13-11(6-5-7-14-3)12-10(2)15-8-9-16-12/h10-13H,4-9H2,1-3H3
InChIKeyPFKWTTXRKLCERK-UHFFFAOYSA-N
XLogP2.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 52.63
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

N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine
CID 115387051
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine
CID 104807202
1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine
CID 114856771
2-cyclopropyl-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387151
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine
CID 115387134
N-ethyl-4-methoxy-1-(2-methylcyclopentyl)butan-1-amine
CID 107191489
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-2-ylpropan-1-amine
CID 115387152
1-cyclopentyl-N-ethyl-6-methoxyhexan-1-amine
CID 104648397
1-(3-methyl-1,4-dithian-2-yl)octylhydrazine
CID 105259521
5,5,5-trifluoro-1-(3-methyl-1,4-dithian-2-yl)-N-propylpentan-1-amine
CID 115517593
1-(4,4-dimethylcyclohexyl)-N-ethyl-4-methoxybutan-1-amine
CID 114855905
N-ethyl-2-(furan-2-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 83183374

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine?
The IUPAC name of N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine (CID 114856760) is N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine is CCNC(CCCOC)C1SCCSC1C.
What is the InChIKey of N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine?
The InChIKey is PFKWTTXRKLCERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS2/c1-4-13-11(6-5-7-14-3)12-10(2)15-8-9-16-12/h10-13H,4-9H2,1-3H3.
What are the key properties of N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine?
N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine has a molecular weight of 263.47 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine is sourced from PubChem (CID 114856760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).