1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C10H14N2O4S — CID 113375007

IUPAC1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2COCCO2)s1
InChIInChI=1S/C10H14N2O4S/c13-12(14)10-2-1-9(17-10)6-11-5-8-7-15-3-4-16-8/h1-2,8,11H,3-7H2
InChIKeyMPLAFLRWPABBTL-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.16
Rot. Bonds5

About 1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 113375007) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID113375007
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2COCCO2)s1
InChIInChI=1S/C10H14N2O4S/c13-12(14)10-2-1-9(17-10)6-11-5-8-7-15-3-4-16-8/h1-2,8,11H,3-7H2
InChIKeyMPLAFLRWPABBTL-UHFFFAOYSA-N
XLogP1.16
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675625
N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine
CID 63061940
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 103185557
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
CID 65477569
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
1-(1,4-dioxan-2-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 63002116
1-(1,4-dioxan-2-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408972
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 54893581
1-(1,4-dioxan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 60960687
N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 113375007) is 1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is O=[N+]([O-])c1ccc(CNCC2COCCO2)s1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is MPLAFLRWPABBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c13-12(14)10-2-1-9(17-10)6-11-5-8-7-15-3-4-16-8/h1-2,8,11H,3-7H2.
What are the key properties of 1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 258.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 113375007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).