N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine

C17H20N2O3S — CID 119108003

IUPACN-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1)C1CCCO1
InChIInChI=1S/C17H20N2O3S/c1-12(16-3-2-10-22-16)18-11-15-8-9-17(23-15)13-4-6-14(7-5-13)19(20)21/h4-9,12,16,18H,2-3,10-11H2,1H3
InChIKeyAMHKQCGSAJBESB-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.98
Rot. Bonds6

About N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine

N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 119108003) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
PubChem CID119108003
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1)C1CCCO1
InChIInChI=1S/C17H20N2O3S/c1-12(16-3-2-10-22-16)18-11-15-8-9-17(23-15)13-4-6-14(7-5-13)19(20)21/h4-9,12,16,18H,2-3,10-11H2,1H3
InChIKeyAMHKQCGSAJBESB-UHFFFAOYSA-N
XLogP3.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.98
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

(1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine
CID 124690099
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine
CID 119124513
N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 75504720
2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one
CID 119107964
3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol
CID 110929286
5-nitro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 61147056
N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43111659
N-[(5-iodofuran-2-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43771994
(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
CID 28973023
N-[(5-bromofuran-2-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208465
5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80782028
2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 62146601

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine (CID 119108003) is N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine is CC(NCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1)C1CCCO1.
What is the InChIKey of N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is AMHKQCGSAJBESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12(16-3-2-10-22-16)18-11-15-8-9-17(23-15)13-4-6-14(7-5-13)19(20)21/h4-9,12,16,18H,2-3,10-11H2,1H3.
What are the key properties of N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine?
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 332.43 g/mol, XLogP of 3.98, 6 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]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 119108003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).