N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine

C16H18N2O3S — CID 119124513

IUPACN-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNC3CCCOC3)s2)cc1
InChIInChI=1S/C16H18N2O3S/c19-18(20)14-5-3-12(4-6-14)16-8-7-15(22-16)10-17-13-2-1-9-21-11-13/h3-8,13,17H,1-2,9-11H2
InChIKeyKWZJQWJQDYMBPT-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.59
Rot. Bonds5

About N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine

N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine (PubChem CID 119124513) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine.

Molecular Properties

Compound NameN-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine
PubChem CID119124513
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNC3CCCOC3)s2)cc1
InChIInChI=1S/C16H18N2O3S/c19-18(20)14-5-3-12(4-6-14)16-8-7-15(22-16)10-17-13-2-1-9-21-11-13/h3-8,13,17H,1-2,9-11H2
InChIKeyKWZJQWJQDYMBPT-UHFFFAOYSA-N
XLogP3.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
CID 119108003
2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one
CID 119107964
(3S)-N-[(5-chlorothiophen-2-yl)methyl]oxan-3-amine
CID 126999806
2-nitro-6-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251627
3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol
CID 110929286
N-[(5-phenylthiophen-2-yl)methyl]cyclohexanamine
CID 43222651
N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine
CID 81154406
N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 78998853
N-[2-(4-nitrophenyl)ethyl]oxolan-3-amine
CID 63335701
N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine
CID 80713830
[1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol
CID 111579388
1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122040989

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine?
The IUPAC name of N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine (CID 119124513) is N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine.
What is the SMILES notation for N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine?
The canonical SMILES for N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine is O=[N+]([O-])c1ccc(-c2ccc(CNC3CCCOC3)s2)cc1.
What is the InChIKey of N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine?
The InChIKey is KWZJQWJQDYMBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-18(20)14-5-3-12(4-6-14)16-8-7-15(22-16)10-17-13-2-1-9-21-11-13/h3-8,13,17H,1-2,9-11H2.
What are the key properties of N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine?
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine has a molecular weight of 318.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine is sourced from PubChem (CID 119124513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).